Daily Papers

Recent breakthroughs in large language modeling have facilitated rigorous exploration of their application in diverse tasks related to tabular data modeling, such as prediction, tabular data synthesis, question answering, and table understanding. Each task presents unique challenges and opportunities. However, there is currently a lack of comprehensive review that summarizes and compares the key techniques, metrics, datasets, models, and optimization approaches in this research domain. This survey aims to address this gap by consolidating recent progress in these areas, offering a thorough survey and taxonomy of the datasets, metrics, and methodologies utilized. It identifies strengths, limitations, unexplored territories, and gaps in the existing literature, while providing some insights for future research directions in this vital and rapidly evolving field. It also provides relevant code and datasets references. Through this comprehensive review, we hope to provide interested readers with pertinent references and insightful perspectives, empowering them with the necessary tools and knowledge to effectively navigate and address the prevailing challenges in the field.

In recent years, medical information technology has made it possible for electronic health record (EHR) to store fairly complete clinical data. This has brought health care into the era of "big data". However, medical data are often sparse and strongly correlated, which means that medical problems cannot be solved effectively. With the rapid development of deep learning in recent years, it has provided opportunities for the use of big data in healthcare. In this paper, we propose a temporal-saptial correlation attention network (TSCAN) to handle some clinical characteristic prediction problems, such as predicting death, predicting length of stay, detecting physiologic decline, and classifying phenotypes. Based on the design of the attention mechanism model, our approach can effectively remove irrelevant items in clinical data and irrelevant nodes in time according to different tasks, so as to obtain more accurate prediction results. Our method can also find key clinical indicators of important outcomes that can be used to improve treatment options. Our experiments use information from the Medical Information Mart for Intensive Care (MIMIC-IV) database, which is open to the public. Finally, we have achieved significant performance benefits of 2.0\% (metric) compared to other SOTA prediction methods. We achieved a staggering 90.7\% on mortality rate, 45.1\% on length of stay. The source code can be find: https://github.com/yuyuheintju/TSCAN.

Accurate predictions using sequential spatiotemporal data are crucial for various applications. Utilizing real-world data, we aim to learn the intent of a smart device user within confined areas of a vehicle's surroundings. However, in real-world scenarios, environmental factors and sensor limitations result in non-stationary and irregularly sampled data, posing significant challenges. To address these issues, we developed a Transformer-based approach, STaRFormer, which serves as a universal framework for sequential modeling. STaRFormer employs a novel, dynamic attention-based regional masking scheme combined with semi-supervised contrastive learning to enhance task-specific latent representations. Comprehensive experiments on 15 datasets varying in types (including non-stationary and irregularly sampled), domains, sequence lengths, training samples, and applications, demonstrate the efficacy and practicality of STaRFormer. We achieve notable improvements over state-of-the-art approaches. Code and data will be made available.

Quantum reservoir computing is strongly emerging for sequential and time series data prediction in quantum machine learning. We make advancements to the quantum noise-induced reservoir, in which reservoir noise is used as a resource to generate expressive, nonlinear signals that are efficiently learned with a single linear output layer. We address the need for quantum reservoir tuning with a novel and generally applicable approach to quantum circuit parameterization, in which tunable noise models are programmed to the quantum reservoir circuit to be fully controlled for effective optimization. Our systematic approach also involves reductions in quantum reservoir circuits in the number of qubits and entanglement scheme complexity. We show that with only a single noise model and small memory capacities, excellent simulation results were obtained on nonlinear benchmarks that include the Mackey-Glass system for 100 steps ahead in the challenging chaotic regime.

The transferability of deep neural networks (DNNs) has made significant progress in image and language processing. However, due to the heterogeneity among tables, such DNN bonus is still far from being well exploited on tabular data prediction (e.g., regression or classification tasks). Condensing knowledge from diverse domains, language models (LMs) possess the capability to comprehend feature names from various tables, potentially serving as versatile learners in transferring knowledge across distinct tables and diverse prediction tasks, but their discrete text representation space is inherently incompatible with numerical feature values in tables. In this paper, we present TP-BERTa, a specifically pre-trained LM for tabular data prediction. Concretely, a novel relative magnitude tokenization converts scalar numerical feature values to finely discrete, high-dimensional tokens, and an intra-feature attention approach integrates feature values with the corresponding feature names. Comprehensive experiments demonstrate that our pre-trained TP-BERTa leads the performance among tabular DNNs and is competitive with Gradient Boosted Decision Tree models in typical tabular data regime.

Tabular data -- structured, heterogeneous, spreadsheet-style data with rows and columns -- is widely used in practice across many domains. However, while recent foundation models have reduced the need for developing task-specific datasets and predictors in domains such as language modeling and computer vision, this transfer learning paradigm has not had similar impact in the tabular domain. In this work, we seek to narrow this gap and present TabuLa-8B, a language model for tabular prediction. We define a process for extracting a large, high-quality training dataset from the TabLib corpus, proposing methods for tabular data filtering and quality control. Using the resulting dataset, which comprises over 1.6B rows from 3.1M unique tables, we fine-tune a Llama 3-8B large language model (LLM) for tabular data prediction (classification and binned regression) using a novel packing and attention scheme for tabular prediction. Through evaluation across a test suite of 329 datasets, we find that TabuLa-8B has zero-shot accuracy on unseen tables that is over 15 percentage points (pp) higher than random guessing, a feat that is not possible with existing state-of-the-art tabular prediction models (e.g. XGBoost, TabPFN). In the few-shot setting (1-32 shots), without any fine-tuning on the target datasets, TabuLa-8B is 5-15 pp more accurate than XGBoost and TabPFN models that are explicitly trained on equal, or even up to 16x more data. We release our model, code, and data along with the publication of this paper.

Data organized in tabular format is ubiquitous in real-world applications, and users often craft tables with biased feature definitions and flexibly set prediction targets of their interests. Thus, a rapid development of a robust, effective, dataset-versatile, user-friendly tabular prediction approach is highly desired. While Gradient Boosting Decision Trees (GBDTs) and existing deep neural networks (DNNs) have been extensively utilized by professional users, they present several challenges for casual users, particularly: (i) the dilemma of model selection due to their different dataset preferences, and (ii) the need for heavy hyperparameter searching, failing which their performances are deemed inadequate. In this paper, we delve into this question: Can we develop a deep learning model that serves as a "sure bet" solution for a wide range of tabular prediction tasks, while also being user-friendly for casual users? We delve into three key drawbacks of deep tabular models, encompassing: (P1) lack of rotational variance property, (P2) large data demand, and (P3) over-smooth solution. We propose ExcelFormer, addressing these challenges through a semi-permeable attention module that effectively constrains the influence of less informative features to break the DNNs' rotational invariance property (for P1), data augmentation approaches tailored for tabular data (for P2), and attentive feedforward network to boost the model fitting capability (for P3). These designs collectively make ExcelFormer a "sure bet" solution for diverse tabular datasets. Extensive and stratified experiments conducted on real-world datasets demonstrate that our model outperforms previous approaches across diverse tabular data prediction tasks, and this framework can be friendly to casual users, offering ease of use without the heavy hyperparameter tuning.

Supervised fine-tuning (SFT) followed by preference optimization (PO) denoted by SFTrightarrowPO has become the standard for improving pretrained large language models (LLMs), with PO demonstrating significant performance gains. However, PO methods rely on either human-labeled preference data or a strong reward model to generate preference data. Can we fine-tune LLMs without preference data or reward models while achieving competitive performance to SFTrightarrowPO? We address this question by introducing Discriminative Fine-Tuning (DFT), a novel approach that eliminates the need for preference data. Unlike SFT, which employs a generative approach and overlooks negative data, DFT adopts a discriminative paradigm that that increases the probability of positive answers while suppressing potentially negative ones, shifting from token prediction to data prediction. Our contributions include: (i) a discriminative probabilistic framework for fine-tuning LLMs by explicitly modeling the discriminative likelihood of an answer among all possible outputs given an input; (ii) efficient algorithms to optimize this discriminative likelihood; and (iii) extensive experiments demonstrating DFT's effectiveness, achieving performance better than SFT and comparable to if not better than SFTrightarrowPO. The code can be found at https://github.com/PenGuln/DFT.

Tabular data prediction is a fundamental machine learning task for many applications. Existing methods predominantly employ discriminative modeling and operate under the assumption of a fixed target column, necessitating re-training for every new predictive task. Inspired by the generative power of large language models (LLMs), this paper exploits the idea of building universal tabular data predictors based on generative modeling, namely UniPredict. Here, we demonstrate the scalability of an LLM to extensive tabular datasets, enabling it to comprehend diverse tabular inputs and predict target variables following the provided instructions. Specifically, we train a single LLM on an aggregation of 169 tabular datasets with diverse targets and compare its performance against baselines that are trained on each dataset separately. We observe this versatile UniPredict model demonstrates an advantage over other models, ranging from 5.4% to 13.4%, when compared with the best tree-boosting baseline and the best neural network baseline, respectively. We further test UniPredict in few-shot learning settings on another 62 tabular datasets. Our method achieves strong performance in quickly adapting to new tasks. In low-resource few-shot setup, we observed a 100%+ performance advantage compared with XGBoost, and significant margin over all baselines. We envision that UniPredict sheds light on developing a universal tabular data prediction system that learns from data at scale and serves a wide range of prediction tasks.

This paper proposes a generative speech enhancement model based on Schr\"odinger bridge (SB). The proposed model is employing a tractable SB to formulate a data-to-data process between the clean speech distribution and the observed noisy speech distribution. The model is trained with a data prediction loss, aiming to recover the complex-valued clean speech coefficients, and an auxiliary time-domain loss is used to improve training of the model. The effectiveness of the proposed SB-based model is evaluated in two different speech enhancement tasks: speech denoising and speech dereverberation. The experimental results demonstrate that the proposed SB-based outperforms diffusion-based models in terms of speech quality metrics and ASR performance, e.g., resulting in relative word error rate reduction of 20% for denoising and 6% for dereverberation compared to the best baseline model. The proposed model also demonstrates improved efficiency, achieving better quality than the baselines for the same number of sampling steps and with a reduced computational cost.

Predicting the future is of great interest across many aspects of human activity. Businesses are interested in future trends, traders are interested in future stock prices, and companies are highly interested in future technological breakthroughs. While there are many automated systems for predicting future numerical data, such as weather, stock prices, and demand for products, there is relatively little work in automatically predicting textual data. Humans are interested in textual data predictions because it is a natural format for our consumption, and experts routinely make predictions in a textual format (Christensen et al., 2004; Tetlock & Gardner, 2015; Frick, 2015). However, there has been relatively little formalization of this general problem in the machine learning or natural language processing communities. To address this gap, we introduce the task of future language modeling: probabilistic modeling of texts in the future based on a temporal history of texts. To our knowledge, our work is the first work to formalize the task of predicting the future in this way. We show that it is indeed possible to build future language models that improve upon strong non-temporal language model baselines, opening the door to working on this important, and widely applicable problem.

Diffusion probabilistic models (DPMs) have achieved impressive success in high-resolution image synthesis, especially in recent large-scale text-to-image generation applications. An essential technique for improving the sample quality of DPMs is guided sampling, which usually needs a large guidance scale to obtain the best sample quality. The commonly-used fast sampler for guided sampling is DDIM, a first-order diffusion ODE solver that generally needs 100 to 250 steps for high-quality samples. Although recent works propose dedicated high-order solvers and achieve a further speedup for sampling without guidance, their effectiveness for guided sampling has not been well-tested before. In this work, we demonstrate that previous high-order fast samplers suffer from instability issues, and they even become slower than DDIM when the guidance scale grows large. To further speed up guided sampling, we propose DPM-Solver++, a high-order solver for the guided sampling of DPMs. DPM-Solver++ solves the diffusion ODE with the data prediction model and adopts thresholding methods to keep the solution matches training data distribution. We further propose a multistep variant of DPM-Solver++ to address the instability issue by reducing the effective step size. Experiments show that DPM-Solver++ can generate high-quality samples within only 15 to 20 steps for guided sampling by pixel-space and latent-space DPMs.

Diffusion models (DMs) excel in image generation, but suffer from slow inference and the training-inference discrepancies. Although gradient-based solvers like DPM-Solver accelerate the denoising inference, they lack theoretical foundations in information transmission efficiency. In this work, we introduce an information-theoretic perspective on the inference processes of DMs, revealing that successful denoising fundamentally reduces conditional entropy in reverse transitions. This principle leads to our key insights into the inference processes: (1) data prediction parameterization outperforms its noise counterpart, and (2) optimizing conditional variance offers a reference-free way to minimize both transition and reconstruction errors. Based on these insights, we propose an entropy-aware variance optimized method for the generative process of DMs, called EVODiff, which systematically reduces uncertainty by optimizing conditional entropy during denoising. Extensive experiments on DMs validate our insights and demonstrate that our method significantly and consistently outperforms state-of-the-art (SOTA) gradient-based solvers. For example, compared to the DPM-Solver++, EVODiff reduces the reconstruction error by up to 45.5\% (FID improves from 5.10 to 2.78) at 10 function evaluations (NFE) on CIFAR-10, cuts the NFE cost by 25\% (from 20 to 15 NFE) for high-quality samples on ImageNet-256, and improves text-to-image generation while reducing artifacts. Code is available at https://github.com/ShiguiLi/EVODiff.

The work focuses on gathering high-fidelity and low-fidelity numerical simulations data using Nektar++ (Solver based on Applied Mathematics) and XFOIL respectively. The utilization of the higher polynomial distribution in calculating the Coefficient of lift and drag has demonstrated superior accuracy and precision. Further, Co-kriging Data fusion and Adaptive sampling technique has been used to obtain the precise data predictions for the lift and drag within the confined domain without conducting the costly simulations on HPC clusters. This creates a methodology to quantifying uncertainty in computational fluid dynamics by minimizing the required number of samples. To minimize the reliability on high-fidelity numerical simulations in Uncertainty Quantification, a multi-fidelity strategy has been adopted. The effectiveness of the multi-fidelity deep neural network model has been validated through the approximation of benchmark functions across 1-, 32-, and 100-dimensional, encompassing both linear and nonlinear correlations. The surrogate modelling results showed that multi-fidelity deep neural network model has shown excellent approximation capabilities for the test functions and multi-fidelity deep neural network method has outperformed Co-kriging in effectiveness. In addition to that, multi-fidelity deep neural network model is utilized for the simulation of aleatory uncertainty propagation in 1-, 32-, and 100 dimensional function test, considering both uniform and Gaussian distributions for input uncertainties. The results have shown that multi-fidelity deep neural network model has efficiently predicted the probability density distributions of quantities of interest as well as the statistical moments with precision and accuracy. The Co-Kriging model has exhibited limitations when addressing 32-Dimension problems due to the limitation of memory capacity for storage and manipulation.

Diffusion probabilistic models (DPMs) have exhibited excellent performance for high-fidelity image generation while suffering from inefficient sampling. Recent works accelerate the sampling procedure by proposing fast ODE solvers that leverage the specific ODE form of DPMs. However, they highly rely on specific parameterization during inference (such as noise/data prediction), which might not be the optimal choice. In this work, we propose a novel formulation towards the optimal parameterization during sampling that minimizes the first-order discretization error of the ODE solution. Based on such formulation, we propose DPM-Solver-v3, a new fast ODE solver for DPMs by introducing several coefficients efficiently computed on the pretrained model, which we call empirical model statistics. We further incorporate multistep methods and a predictor-corrector framework, and propose some techniques for improving sample quality at small numbers of function evaluations (NFE) or large guidance scales. Experiments show that DPM-Solver-v3 achieves consistently better or comparable performance in both unconditional and conditional sampling with both pixel-space and latent-space DPMs, especially in 5sim10 NFEs. We achieve FIDs of 12.21 (5 NFE), 2.51 (10 NFE) on unconditional CIFAR10, and MSE of 0.55 (5 NFE, 7.5 guidance scale) on Stable Diffusion, bringing a speed-up of 15\%sim30\% compared to previous state-of-the-art training-free methods. Code is available at https://github.com/thu-ml/DPM-Solver-v3.

We propose PROSE-FD, a zero-shot multimodal PDE foundational model for simultaneous prediction of heterogeneous two-dimensional physical systems related to distinct fluid dynamics settings. These systems include shallow water equations and the Navier-Stokes equations with incompressible and compressible flow, regular and complex geometries, and different buoyancy settings. This work presents a new transformer-based multi-operator learning approach that fuses symbolic information to perform operator-based data prediction, i.e. non-autoregressive. By incorporating multiple modalities in the inputs, the PDE foundation model builds in a pathway for including mathematical descriptions of the physical behavior. We pre-train our foundation model on 6 parametric families of equations collected from 13 datasets, including over 60K trajectories. Our model outperforms popular operator learning, computer vision, and multi-physics models, in benchmark forward prediction tasks. We test our architecture choices with ablation studies.

Previous literature offers limited clues on how to learn a periodic function using modern neural networks. We start with a study of the extrapolation properties of neural networks; we prove and demonstrate experimentally that the standard activations functions, such as ReLU, tanh, sigmoid, along with their variants, all fail to learn to extrapolate simple periodic functions. We hypothesize that this is due to their lack of a "periodic" inductive bias. As a fix of this problem, we propose a new activation, namely, x + sin^2(x), which achieves the desired periodic inductive bias to learn a periodic function while maintaining a favorable optimization property of the ReLU-based activations. Experimentally, we apply the proposed method to temperature and financial data prediction.

In applications of diffusion models, controllable generation is of practical significance, but is also challenging. Current methods for controllable generation primarily focus on modifying the score function of diffusion models, while Mean Reverting (MR) Diffusion directly modifies the structure of the stochastic differential equation (SDE), making the incorporation of image conditions simpler and more natural. However, current training-free fast samplers are not directly applicable to MR Diffusion. And thus MR Diffusion requires hundreds of NFEs (number of function evaluations) to obtain high-quality samples. In this paper, we propose a new algorithm named MRS (MR Sampler) to reduce the sampling NFEs of MR Diffusion. We solve the reverse-time SDE and the probability flow ordinary differential equation (PF-ODE) associated with MR Diffusion, and derive semi-analytical solutions. The solutions consist of an analytical function and an integral parameterized by a neural network. Based on this solution, we can generate high-quality samples in fewer steps. Our approach does not require training and supports all mainstream parameterizations, including noise prediction, data prediction and velocity prediction. Extensive experiments demonstrate that MR Sampler maintains high sampling quality with a speedup of 10 to 20 times across ten different image restoration tasks. Our algorithm accelerates the sampling procedure of MR Diffusion, making it more practical in controllable generation.

Tabular data is one of the most common data sources in machine learning. Although a wide range of classical methods demonstrate practical utilities in this field, deep learning methods on tabular data are becoming promising alternatives due to their flexibility and ability to capture complex interactions within the data. Considering that deep tabular methods have diverse design philosophies, including the ways they handle features, design learning objectives, and construct model architectures, we introduce a versatile deep-learning toolbox called TALENT (Tabular Analytics and LEarNing Toolbox) to utilize, analyze, and compare tabular methods. TALENT encompasses an extensive collection of more than 20 deep tabular prediction methods, associated with various encoding and normalization modules, and provides a unified interface that is easily integrable with new methods as they emerge. In this paper, we present the design and functionality of the toolbox, illustrate its practical application through several case studies, and investigate the performance of various methods fairly based on our toolbox. Code is available at https://github.com/qile2000/LAMDA-TALENT.

Dataset distillation has become a popular method for compressing large datasets into smaller, more efficient representations while preserving critical information for model training. Data features are broadly categorized into two types: instance-specific features, which capture unique, fine-grained details of individual examples, and class-general features, which represent shared, broad patterns across a class. However, previous approaches often struggle to balance these features-some focus solely on class-general patterns, neglecting finer instance details, while others prioritize instance-specific features, overlooking the shared characteristics essential for class-level understanding. In this paper, we introduce the Non-Critical Region Refinement Dataset Distillation (NRR-DD) method, which preserves instance-specific details and fine-grained regions in synthetic data while enriching non-critical regions with class-general information. This approach enables models to leverage all pixel information, capturing both feature types and enhancing overall performance. Additionally, we present Distance-Based Representative (DBR) knowledge transfer, which eliminates the need for soft labels in training by relying on the distance between synthetic data predictions and one-hot encoded labels. Experimental results show that NRR-DD achieves state-of-the-art performance on both small- and large-scale datasets. Furthermore, by storing only two distances per instance, our method delivers comparable results across various settings. The code is available at https://github.com/tmtuan1307/NRR-DD.

World models for autonomous driving have the potential to dramatically improve the reasoning capabilities of today's systems. However, most works focus on camera data, with only a few that leverage lidar data or combine both to better represent autonomous vehicle sensor setups. In addition, raw sensor predictions are less actionable than 3D occupancy predictions, but there are no works examining the effects of combining both multimodal sensor data and 3D occupancy prediction. In this work, we perform a set of experiments with a MUltimodal World Model with Geometric VOxel representations (MUVO) to evaluate different sensor fusion strategies to better understand the effects on sensor data prediction. We also analyze potential weaknesses of current sensor fusion approaches and examine the benefits of additionally predicting 3D occupancy.

This paper introduces a new approach to using Large Language Models (LLMs) for classification tasks, which are typically handled using Machine Learning (ML) models. Unlike ML models that rely heavily on data cleaning and feature engineering, this method streamlines the process using LLMs. This paper proposes a new concept called "Language Model Learning (LML)" powered by a new method called "Data-Augmented Prediction (DAP)". The classification is performed by LLMs using a method similar to humans manually exploring and understanding the data and deciding classifications using data as a reference. Training data is summarized and evaluated to determine the features that lead to the classification of each label the most. In the process of DAP, the system uses the data summary to automatically create a query, which is used to retrieve relevant rows from the dataset. A classification is generated by the LLM using data summary and relevant rows, ensuring satisfactory accuracy even with complex data. Usage of data summary and similar data in DAP ensures context-aware decision-making. The proposed method uses the words "Act as an Explainable Machine Learning Model" in the prompt to enhance the interpretability of the predictions by allowing users to review the logic behind each prediction. In some test cases, the system scored an accuracy above 90%, proving the effectiveness of the system and its potential to outperform conventional ML models in various scenarios. The code is available at https://github.com/Pro-GenAI/LML-DAP

Large amounts of training data are one of the major reasons for the high performance of state-of-the-art NLP models. But what exactly in the training data causes a model to make a certain prediction? We seek to answer this question by providing a language for describing how training data influences predictions, through a causal framework. Importantly, our framework bypasses the need to retrain expensive models and allows us to estimate causal effects based on observational data alone. Addressing the problem of extracting factual knowledge from pretrained language models (PLMs), we focus on simple data statistics such as co-occurrence counts and show that these statistics do influence the predictions of PLMs, suggesting that such models rely on shallow heuristics. Our causal framework and our results demonstrate the importance of studying datasets and the benefits of causality for understanding NLP models.

In the present research, we delve into the intricate realm of electroencephalogram (EEG) data analysis, focusing on sequence-to-sequence prediction of data across 32 EEG channels. The study harmoniously fuses the principles of applied chaos theory and dynamical systems theory to engender a novel feature set, enriching the representational capacity of our deep learning model. The endeavour's cornerstone is a transformer-based sequence-to-sequence architecture, calibrated meticulously to capture the non-linear and high-dimensional temporal dependencies inherent in EEG sequences. Through judicious architecture design, parameter initialisation strategies, and optimisation techniques, we have navigated the intricate balance between computational expediency and predictive performance. Our model stands as a vanguard in EEG data sequence prediction, demonstrating remarkable generalisability and robustness. The findings not only extend our understanding of EEG data dynamics but also unveil a potent analytical framework that can be adapted to diverse temporal sequence prediction tasks in neuroscience and beyond.

We propose a method to optimize language model pre-training data mixtures through efficient approximation of the cross-entropy loss corresponding to each candidate mixture via a Mixture of Data Experts (MDE). We use this approximation as a source of additional features in a regression model, trained from observations of model loss for a small number of mixtures. Experiments with Transformer decoder-only language models in the range of 70M to 1B parameters on the SlimPajama dataset show that our method achieves significantly better performance than approaches that train regression models using only the mixture rates as input features. Combining this improved optimization method with an objective that takes into account cross-entropy on end task data leads to superior performance on few-shot downstream evaluations. We also provide theoretical insights on why aggregation of data expert predictions can provide good approximations to model losses for data mixtures.

The design of modern recommender systems relies on understanding which parts of the feature space are relevant for solving a given recommendation task. However, real-world data sets in this domain are often characterized by their large size, sparsity, and noise, making it challenging to identify meaningful signals. Feature ranking represents an efficient branch of algorithms that can help address these challenges by identifying the most informative features and facilitating the automated search for more compact and better-performing models (AutoML). We introduce OutRank, a system for versatile feature ranking and data quality-related anomaly detection. OutRank was built with categorical data in mind, utilizing a variant of mutual information that is normalized with regard to the noise produced by features of the same cardinality. We further extend the similarity measure by incorporating information on feature similarity and combined relevance. The proposed approach's feasibility is demonstrated by speeding up the state-of-the-art AutoML system on a synthetic data set with no performance loss. Furthermore, we considered a real-life click-through-rate prediction data set where it outperformed strong baselines such as random forest-based approaches. The proposed approach enables exploration of up to 300% larger feature spaces compared to AutoML-only approaches, enabling faster search for better models on off-the-shelf hardware.

Top-down Bird's Eye View (BEV) maps are a popular representation for ground robot navigation due to their richness and flexibility for downstream tasks. While recent methods have shown promise for predicting BEV maps from First-Person View (FPV) images, their generalizability is limited to small regions captured by current autonomous vehicle-based datasets. In this context, we show that a more scalable approach towards generalizable map prediction can be enabled by using two large-scale crowd-sourced mapping platforms, Mapillary for FPV images and OpenStreetMap for BEV semantic maps. We introduce Map It Anywhere (MIA), a data engine that enables seamless curation and modeling of labeled map prediction data from existing open-source map platforms. Using our MIA data engine, we display the ease of automatically collecting a dataset of 1.2 million pairs of FPV images & BEV maps encompassing diverse geographies, landscapes, environmental factors, camera models & capture scenarios. We further train a simple camera model-agnostic model on this data for BEV map prediction. Extensive evaluations using established benchmarks and our dataset show that the data curated by MIA enables effective pretraining for generalizable BEV map prediction, with zero-shot performance far exceeding baselines trained on existing datasets by 35%. Our analysis highlights the promise of using large-scale public maps for developing & testing generalizable BEV perception, paving the way for more robust autonomous navigation.

Improvements in language model capabilities are often attributed to increasing model size or training data, but in some cases smaller models trained on curated data or with different architectural decisions can outperform larger ones trained on more tokens. What accounts for this? To quantify the impact of these design choices, we meta-analyze 92 open-source pretrained models across a wide array of scales, including state-of-the-art open-weights models as well as less performant models and those with less conventional design decisions. We find that by incorporating features besides model size and number of training tokens, we can achieve a relative 3-28% increase in ability to predict downstream performance compared with using scale alone. Analysis of model design decisions reveal insights into data composition, such as the trade-off between language and code tasks at 15-25\% code, as well as the better performance of some architectural decisions such as choosing rotary over learned embeddings. Broadly, our framework lays a foundation for more systematic investigation of how model development choices shape final capabilities.

Multi-channel imaging data is a prevalent data format in scientific fields such as astronomy and biology. The structured information and the high dimensionality of these 3-D tensor data makes the analysis an intriguing but challenging topic for statisticians and practitioners. The low-rank scalar-on-tensor regression model, in particular, has received widespread attention and has been re-formulated as a tensor Gaussian Process (Tensor-GP) model with multi-linear kernel in Yu et al. (2018). In this paper, we extend the Tensor-GP model by integrating a dimensionality reduction technique, called tensor contraction, with a Tensor-GP for a scalar-on-tensor regression task with multi-channel imaging data. This is motivated by the solar flare forecasting problem with high dimensional multi-channel imaging data. We first estimate a latent, reduced-size tensor for each data tensor and then apply a multi-linear Tensor-GP on the latent tensor data for prediction. We introduce an anisotropic total-variation regularization when conducting the tensor contraction to obtain a sparse and smooth latent tensor. We then propose an alternating proximal gradient descent algorithm for estimation. We validate our approach via extensive simulation studies and applying it to the solar flare forecasting problem.

We developed an explainable artificial intelligence (AI) early warning score (xAI-EWS) system for early detection of acute critical illness. While maintaining a high predictive performance, our system explains to the clinician on which relevant electronic health records (EHRs) data the prediction is grounded. Acute critical illness is often preceded by deterioration of routinely measured clinical parameters, e.g., blood pressure and heart rate. Early clinical prediction is typically based on manually calculated screening metrics that simply weigh these parameters, such as Early Warning Scores (EWS). The predictive performance of EWSs yields a tradeoff between sensitivity and specificity that can lead to negative outcomes for the patient. Previous work on EHR-trained AI systems offers promising results with high levels of predictive performance in relation to the early, real-time prediction of acute critical illness. However, without insight into the complex decisions by such system, clinical translation is hindered. In this letter, we present our xAI-EWS system, which potentiates clinical translation by accompanying a prediction with information on the EHR data explaining it.

In this paper, we present the practical problems and the lessons learned at short-video services from Kuaishou. In industry, a widely-used multi-task framework is the Mixture-of-Experts (MoE) paradigm, which always introduces some shared and specific experts for each task and then uses gate networks to measure related experts' contributions. Although the MoE achieves remarkable improvements, we still observe three anomalies that seriously affect model performances in our iteration: (1) Expert Collapse: We found that experts' output distributions are significantly different, and some experts have over 90% zero activations with ReLU, making it hard for gate networks to assign fair weights to balance experts. (2) Expert Degradation: Ideally, the shared-expert aims to provide predictive information for all tasks simultaneously. Nevertheless, we find that some shared-experts are occupied by only one task, which indicates that shared-experts lost their ability but degenerated into some specific-experts. (3) Expert Underfitting: In our services, we have dozens of behavior tasks that need to be predicted, but we find that some data-sparse prediction tasks tend to ignore their specific-experts and assign large weights to shared-experts. The reason might be that the shared-experts can perceive more gradient updates and knowledge from dense tasks, while specific-experts easily fall into underfitting due to their sparse behaviors. Motivated by those observations, we propose HoME to achieve a simple, efficient and balanced MoE system for multi-task learning.

Test-time adaptation (TTA) fine-tunes pre-trained deep neural networks for unseen test data. The primary challenge of TTA is limited access to the entire test dataset during online updates, causing error accumulation. To mitigate it, TTA methods have utilized the model output's entropy as a confidence metric that aims to determine which samples have a lower likelihood of causing error. Through experimental studies, however, we observed the unreliability of entropy as a confidence metric for TTA under biased scenarios and theoretically revealed that it stems from the neglect of the influence of latent disentangled factors of data on predictions. Building upon these findings, we introduce a novel TTA method named Destroy Your Object (DeYO), which leverages a newly proposed confidence metric named Pseudo-Label Probability Difference (PLPD). PLPD quantifies the influence of the shape of an object on prediction by measuring the difference between predictions before and after applying an object-destructive transformation. DeYO consists of sample selection and sample weighting, which employ entropy and PLPD concurrently. For robust adaptation, DeYO prioritizes samples that dominantly incorporate shape information when making predictions. Our extensive experiments demonstrate the consistent superiority of DeYO over baseline methods across various scenarios, including biased and wild. Project page is publicly available at https://whitesnowdrop.github.io/DeYO/.

Link prediction, a fundamental task on graphs, has proven indispensable in various applications, e.g., friend recommendation, protein analysis, and drug interaction prediction. However, since datasets span a multitude of domains, they could have distinct underlying mechanisms of link formation. Evidence in existing literature underscores the absence of a universally best algorithm suitable for all datasets. In this paper, we endeavor to explore principles of link prediction across diverse datasets from a data-centric perspective. We recognize three fundamental factors critical to link prediction: local structural proximity, global structural proximity, and feature proximity. We then unearth relationships among those factors where (i) global structural proximity only shows effectiveness when local structural proximity is deficient. (ii) The incompatibility can be found between feature and structural proximity. Such incompatibility leads to GNNs for Link Prediction (GNN4LP) consistently underperforming on edges where the feature proximity factor dominates. Inspired by these new insights from a data perspective, we offer practical instruction for GNN4LP model design and guidelines for selecting appropriate benchmark datasets for more comprehensive evaluations.

Dense prediction tasks hold significant importance of computer vision, aiming to learn pixel-wise annotated label for an input image. Despite advances in this field, existing methods primarily focus on idealized conditions, with limited generalization to real-world scenarios and facing the challenging scarcity of real-world data. To systematically study this problem, we first introduce DenseWorld, a benchmark spanning a broad set of 25 dense prediction tasks that correspond to urgent real-world applications, featuring unified evaluation across tasks. Then, we propose DenseDiT, which maximally exploits generative models' visual priors to perform diverse real-world dense prediction tasks through a unified strategy. DenseDiT combines a parameter-reuse mechanism and two lightweight branches that adaptively integrate multi-scale context, working with less than 0.1% additional parameters. Evaluations on DenseWorld reveal significant performance drops in existing general and specialized baselines, highlighting their limited real-world generalization. In contrast, DenseDiT achieves superior results using less than 0.01% training data of baselines, underscoring its practical value for real-world deployment. Our data, and checkpoints and codes are available at https://xcltql666.github.io/DenseDiTProj

Earth observation (EO) applications involving complex and heterogeneous data sources are commonly approached with machine learning models. However, there is a common assumption that data sources will be persistently available. Different situations could affect the availability of EO sources, like noise, clouds, or satellite mission failures. In this work, we assess the impact of missing temporal and static EO sources in trained models across four datasets with classification and regression tasks. We compare the predictive quality of different methods and find that some are naturally more robust to missing data. The Ensemble strategy, in particular, achieves a prediction robustness up to 100%. We evidence that missing scenarios are significantly more challenging in regression than classification tasks. Finally, we find that the optical view is the most critical view when it is missing individually.

Accumulating substantial volumes of real-world driving data proves pivotal in the realm of trajectory forecasting for autonomous driving. Given the heavy reliance of current trajectory forecasting models on data-driven methodologies, we aim to tackle the challenge of learning general trajectory forecasting representations under limited data availability. We propose a pipeline-level solution to mitigate the issue of data scarcity in trajectory forecasting. The solution is composed of two parts: firstly, we adopt HD map augmentation and trajectory synthesis for generating driving data, and then we learn representations by pre-training on them. Specifically, we apply vector transformations to reshape the maps, and then employ a rule-based model to generate trajectories on both original and augmented scenes; thus enlarging the driving data without collecting additional real ones. To foster the learning of general representations within this augmented dataset, we comprehensively explore the different pre-training strategies, including extending the concept of a Masked AutoEncoder (MAE) for trajectory forecasting. Without bells and whistles, our proposed pipeline-level solution is general, simple, yet effective: we conduct extensive experiments to demonstrate the effectiveness of our data expansion and pre-training strategies, which outperform the baseline prediction model by large margins, e.g. 5.04%, 3.84% and 8.30% in terms of MR_6, minADE_6 and minFDE_6. The pre-training dataset and the codes for pre-training and fine-tuning are released at https://github.com/yhli123/Pretraining_on_Synthetic_Driving_Data_for_Trajectory_Prediction.

Recent advances in the theory of Neural Operators (NOs) have enabled fast and accurate computation of the solutions to complex systems described by partial differential equations (PDEs). Despite their great success, current NO-based solutions face important challenges when dealing with spatio-temporal PDEs over long time scales. Specifically, the current theory of NOs does not present a systematic framework to perform data assimilation and efficiently correct the evolution of PDE solutions over time based on sparsely sampled noisy measurements. In this paper, we propose a learning-based state-space approach to compute the solution operators to infinite-dimensional semilinear PDEs. Exploiting the structure of semilinear PDEs and the theory of nonlinear observers in function spaces, we develop a flexible recursive method that allows for both prediction and data assimilation by combining prediction and correction operations. The proposed framework is capable of producing fast and accurate predictions over long time horizons, dealing with irregularly sampled noisy measurements to correct the solution, and benefits from the decoupling between the spatial and temporal dynamics of this class of PDEs. We show through experiments on the Kuramoto-Sivashinsky, Navier-Stokes and Korteweg-de Vries equations that the proposed model is robust to noise and can leverage arbitrary amounts of measurements to correct its prediction over a long time horizon with little computational overhead.

Conformal Prediction (CP) controls the prediction uncertainty of classification systems by producing a small prediction set, ensuring a predetermined probability that the true class lies within this set. This is commonly done by defining a score, based on the model predictions, and setting a threshold on this score using a validation set. In this study, we address the problem of CP calibration when we only have access to a calibration set with noisy labels. We show how we can estimate the noise-free conformal threshold based on the noisy labeled data. We derive a finite sample coverage guarantee for uniform noise that remains effective even in tasks with a large number of classes. We dub our approach Noise-Aware Conformal Prediction (NACP). We illustrate the performance of the proposed results on several standard image classification datasets with a large number of classes.

While deep reinforcement learning excels at solving tasks where large amounts of data can be collected through virtually unlimited interaction with the environment, learning from limited interaction remains a key challenge. We posit that an agent can learn more efficiently if we augment reward maximization with self-supervised objectives based on structure in its visual input and sequential interaction with the environment. Our method, Self-Predictive Representations(SPR), trains an agent to predict its own latent state representations multiple steps into the future. We compute target representations for future states using an encoder which is an exponential moving average of the agent's parameters and we make predictions using a learned transition model. On its own, this future prediction objective outperforms prior methods for sample-efficient deep RL from pixels. We further improve performance by adding data augmentation to the future prediction loss, which forces the agent's representations to be consistent across multiple views of an observation. Our full self-supervised objective, which combines future prediction and data augmentation, achieves a median human-normalized score of 0.415 on Atari in a setting limited to 100k steps of environment interaction, which represents a 55% relative improvement over the previous state-of-the-art. Notably, even in this limited data regime, SPR exceeds expert human scores on 7 out of 26 games. The code associated with this work is available at https://github.com/mila-iqia/spr

Large language models (LLMs) present novel opportunities in public opinion research by predicting survey responses in advance during the early stages of survey design. Prior methods steer LLMs via descriptions of subpopulations as LLMs' input prompt, yet such prompt engineering approaches have struggled to faithfully predict the distribution of survey responses from human subjects. In this work, we propose directly fine-tuning LLMs to predict response distributions by leveraging unique structural characteristics of survey data. To enable fine-tuning, we curate SubPOP, a significantly scaled dataset of 3,362 questions and 70K subpopulation-response pairs from well-established public opinion surveys. We show that fine-tuning on SubPOP greatly improves the match between LLM predictions and human responses across various subpopulations, reducing the LLM-human gap by up to 46% compared to baselines, and achieves strong generalization to unseen surveys and subpopulations. Our findings highlight the potential of survey-based fine-tuning to improve opinion prediction for diverse, real-world subpopulations and therefore enable more efficient survey designs. Our code is available at https://github.com/JosephJeesungSuh/subpop.

As data becomes the fuel driving technological and economic growth, a fundamental challenge is how to quantify the value of data in algorithmic predictions and decisions. For example, in healthcare and consumer markets, it has been suggested that individuals should be compensated for the data that they generate, but it is not clear what is an equitable valuation for individual data. In this work, we develop a principled framework to address data valuation in the context of supervised machine learning. Given a learning algorithm trained on n data points to produce a predictor, we propose data Shapley as a metric to quantify the value of each training datum to the predictor performance. Data Shapley value uniquely satisfies several natural properties of equitable data valuation. We develop Monte Carlo and gradient-based methods to efficiently estimate data Shapley values in practical settings where complex learning algorithms, including neural networks, are trained on large datasets. In addition to being equitable, extensive experiments across biomedical, image and synthetic data demonstrate that data Shapley has several other benefits: 1) it is more powerful than the popular leave-one-out or leverage score in providing insight on what data is more valuable for a given learning task; 2) low Shapley value data effectively capture outliers and corruptions; 3) high Shapley value data inform what type of new data to acquire to improve the predictor.

The rise of big data has amplified the need for efficient, user-friendly automated machine learning (AutoML) tools. However, the intricacy of understanding domain-specific data and defining prediction tasks necessitates human intervention making the process time-consuming while preventing full automation. Instead, envision an intelligent agent capable of assisting users in conducting AutoML tasks through intuitive, natural conversations without requiring in-depth knowledge of the underlying machine learning (ML) processes. This agent's key challenge is to accurately comprehend the user's prediction goals and, consequently, formulate precise ML tasks, adjust data sets and model parameters accordingly, and articulate results effectively. In this paper, we take a pioneering step towards this ambitious goal by introducing a ChatGPT-based conversational data-science framework to act as a "personal data scientist". Precisely, we utilize Large Language Models (ChatGPT) to build a natural interface between the users and the ML models (Scikit-Learn), which in turn, allows us to approach this ambitious problem with a realistic solution. Our model pivots around four dialogue states: Data Visualization, Task Formulation, Prediction Engineering, and Result Summary and Recommendation. Each state marks a unique conversation phase, impacting the overall user-system interaction. Multiple LLM instances, serving as "micro-agents", ensure a cohesive conversation flow, granting us granular control over the conversation's progression. In summary, we developed an end-to-end system that not only proves the viability of the novel concept of conversational data science but also underscores the potency of LLMs in solving complex tasks. Interestingly, its development spotlighted several critical weaknesses in the current LLMs (ChatGPT) and highlighted substantial opportunities for improvement.

Ensuring the reliability and safety of automated decision-making is crucial. It is well-known that data distribution shifts in machine learning can produce unreliable outcomes. This paper proposes a new approach for measuring the reliability of predictions under distribution shifts. We analyze how the outputs of a trained neural network change using clustering to measure distances between outputs and class centroids. We propose this distance as a metric to evaluate the confidence of predictions under distribution shifts. We assign each prediction to a cluster with centroid representing the mean softmax output for all correct predictions of a given class. We then define a safety threshold for a class as the smallest distance from an incorrect prediction to the given class centroid. We evaluate the approach on the MNIST and CIFAR-10 datasets using a Convolutional Neural Network and a Vision Transformer, respectively. The results show that our approach is consistent across these data sets and network models, and indicate that the proposed metric can offer an efficient way of determining when automated predictions are acceptable and when they should be deferred to human operators given a distribution shift.

Weather forecasting is critical for a range of human activities including transportation, agriculture, industry, as well as the safety of the general public. Machine learning models have the potential to transform the complex weather prediction pipeline, but current approaches still rely on numerical weather prediction (NWP) systems, limiting forecast speed and accuracy. Here we demonstrate that a machine learning model can replace the entire operational NWP pipeline. Aardvark Weather, an end-to-end data-driven weather prediction system, ingests raw observations and outputs global gridded forecasts and local station forecasts. Further, it can be optimised end-to-end to maximise performance over quantities of interest. Global forecasts outperform an operational NWP baseline for multiple variables and lead times. Local station forecasts are skillful up to ten days lead time and achieve comparable and often lower errors than a post-processed global NWP baseline and a state-of-the-art end-to-end forecasting system with input from human forecasters. These forecasts are produced with a remarkably simple neural process model using just 8% of the input data and three orders of magnitude less compute than existing NWP and hybrid AI-NWP methods. We anticipate that Aardvark Weather will be the starting point for a new generation of end-to-end machine learning models for medium-range forecasting that will reduce computational costs by orders of magnitude and enable the rapid and cheap creation of bespoke models for users in a variety of fields, including for the developing world where state-of-the-art local models are not currently available.

The goal of predictive data attribution is to estimate how adding or removing a given set of training datapoints will affect model predictions. In convex settings, this goal is straightforward (i.e., via the infinitesimal jackknife). In large-scale (non-convex) settings, however, existing methods are far less successful -- current methods' estimates often only weakly correlate with ground truth. In this work, we present a new data attribution method (MAGIC) that combines classical methods and recent advances in metadifferentiation to (nearly) optimally estimate the effect of adding or removing training data on model predictions.

Stock market is often important as it represents the ownership claims on businesses. Without sufficient stocks, a company cannot perform well in finance. Predicting a stock market performance of a company is nearly hard because every time the prices of a company stock keeps changing and not constant. So, its complex to determine the stock data. But if the previous performance of a company in stock market is known, then we can track the data and provide predictions to stockholders in order to wisely take decisions on handling the stocks to a company. To handle this, many machine learning models have been invented but they didn't succeed due to many reasons like absence of advanced libraries, inaccuracy of model when made to train with real time data and much more. So, to track the patterns and the features of data, a CNN-LSTM Neural Network can be made. Recently, CNN is now used in Natural Language Processing (NLP) based applications, so by identifying the features from stock data and converting them into tensors, we can obtain the features and then send it to LSTM neural network to find the patterns and thereby predicting the stock market for given period of time. The accuracy of the CNN-LSTM NN model is found to be high even when allowed to train on real-time stock market data. This paper describes about the features of the custom CNN-LSTM model, experiments we made with the model (like training with stock market datasets, performance comparison with other models) and the end product we obtained at final stage.

Relational databases are the de facto standard for storing and querying structured data, and extracting insights from structured data requires advanced analytics. Deep neural networks (DNNs) have achieved super-human prediction performance in particular data types, e.g., images. However, existing DNNs may not produce meaningful results when applied to structured data. The reason is that there are correlations and dependencies across combinations of attribute values in a table, and these do not follow simple additive patterns that can be easily mimicked by a DNN. The number of possible such cross features is combinatorial, making them computationally prohibitive to model. Furthermore, the deployment of learning models in real-world applications has also highlighted the need for interpretability, especially for high-stakes applications, which remains another issue of concern to DNNs. In this paper, we present ARM-Net, an adaptive relation modeling network tailored for structured data, and a lightweight framework ARMOR based on ARM-Net for relational data analytics. The key idea is to model feature interactions with cross features selectively and dynamically, by first transforming the input features into exponential space, and then determining the interaction order and interaction weights adaptively for each cross feature. We propose a novel sparse attention mechanism to dynamically generate the interaction weights given the input tuple, so that we can explicitly model cross features of arbitrary orders with noisy features filtered selectively. Then during model inference, ARM-Net can specify the cross features being used for each prediction for higher accuracy and better interpretability. Our extensive experiments on real-world datasets demonstrate that ARM-Net consistently outperforms existing models and provides more interpretable predictions for data-driven decision making.

Bone density prediction via CT scans to estimate T-scores is crucial, providing a more precise assessment of bone health compared to traditional methods like X-ray bone density tests, which lack spatial resolution and the ability to detect localized changes. However, CT-based prediction faces two major challenges: the high computational complexity of transformer-based architectures, which limits their deployment in portable and clinical settings, and the imbalanced, long-tailed distribution of real-world hospital data that skews predictions. To address these issues, we introduce MedConv, a convolutional model for bone density prediction that outperforms transformer models with lower computational demands. We also adapt Bal-CE loss and post-hoc logit adjustment to improve class balance. Extensive experiments on our AustinSpine dataset shows that our approach achieves up to 21% improvement in accuracy and 20% in ROC AUC over previous state-of-the-art methods.

Large pretrained models such as GPT-3 have had tremendous impact on modern natural language processing by leveraging self-supervised learning to learn salient representations that can be used to readily finetune on a wide variety of downstream tasks. We investigate the possibility of transferring such advances to molecular machine learning by building a chemical foundation model, ChemBERTa-2, using the language of SMILES. While labeled data for molecular prediction tasks is typically scarce, libraries of SMILES strings are readily available. In this work, we build upon ChemBERTa by optimizing the pretraining process. We compare multi-task and self-supervised pretraining by varying hyperparameters and pretraining dataset size, up to 77M compounds from PubChem. To our knowledge, the 77M set constitutes one of the largest datasets used for molecular pretraining to date. We find that with these pretraining improvements, we are competitive with existing state-of-the-art architectures on the MoleculeNet benchmark suite. We analyze the degree to which improvements in pretraining translate to improvement on downstream tasks.

Aligning Large Language Models (LLMs) with human preferences is crucial for their deployment in real-world applications. Recent advancements in Self-Rewarding Language Models suggest that an LLM can use its internal reward models (such as LLM-as-a-Judge) yuanself to generate preference data, improving alignment performance without costly human annotation. However, we find that different internal reward models within the same LLM often generate inconsistent preferences. This inconsistency raises concerns about the reliability of self-generated preference data, hinders overall alignment performance, and highlights the need for further research to ensure reliable and coherent alignment with human preferences. To address this limitation, we propose Self-Consistent Internal Rewards (SCIR), a novel framework designed to enhance consistency among internal reward models during training. In each training step, we collect preference predictions from multiple pre-defined internal reward models and enforce consistency and confidence through an inconsistency penalty mechanism, thereby improving the reliability of these internal reward models. We selectively use data with consistent predictions for preference optimization, ensuring the quality of the preference data. By employing self-consistent internal rewards, our method significantly improves the alignment performance and reward modeling capability of LLMs, outperforming baseline methods by a notable margin.

Semi-supervised learning, i.e. jointly learning from labeled and unlabeled samples, is an active research topic due to its key role on relaxing human supervision. In the context of image classification, recent advances to learn from unlabeled samples are mainly focused on consistency regularization methods that encourage invariant predictions for different perturbations of unlabeled samples. We, conversely, propose to learn from unlabeled data by generating soft pseudo-labels using the network predictions. We show that a naive pseudo-labeling overfits to incorrect pseudo-labels due to the so-called confirmation bias and demonstrate that mixup augmentation and setting a minimum number of labeled samples per mini-batch are effective regularization techniques for reducing it. The proposed approach achieves state-of-the-art results in CIFAR-10/100, SVHN, and Mini-ImageNet despite being much simpler than other methods. These results demonstrate that pseudo-labeling alone can outperform consistency regularization methods, while the opposite was supposed in previous work. Source code is available at https://git.io/fjQsC.

Extreme Multi-label Classification (XMC) methods predict relevant labels for a given query in an extremely large label space. Recent works in XMC address this problem using deep encoders that project text descriptions to an embedding space suitable for recovering the closest labels. However, learning deep models can be computationally expensive in large output spaces, resulting in a trade-off between high performing brute-force approaches and efficient solutions. In this paper, we propose PRIME, a XMC method that employs a novel prototypical contrastive learning technique to reconcile efficiency and performance surpassing brute-force approaches. We frame XMC as a data-to-prototype prediction task where label prototypes aggregate information from related queries. More precisely, we use a shallow transformer encoder that we coin as Label Prototype Network, which enriches label representations by aggregating text-based embeddings, label centroids and learnable free vectors. We jointly train a deep encoder and the Label Prototype Network using an adaptive triplet loss objective that better adapts to the high granularity and ambiguity of extreme label spaces. PRIME achieves state-of-the-art results in several public benchmarks of different sizes and domains, while keeping the model efficient.

We introduce a novel deep learning framework based on Long Short-Term Memory (LSTM) networks to predict galactic cosmic-ray spectra on a one-day-ahead basis by leveraging historical solar activity data, overcoming limitations inherent in traditional transport models. By flexibly incorporating multiple solar parameters, such as the heliospheric magnetic field, solar wind speed, and sunspot numbers, our model achieves accurate short-term and long-term predictions of cosmic-ray flux. The addition of historical cosmic-ray flux data significantly enhances prediction accuracy, allowing the model to capture complex dependencies between past and future flux variations. Additionally, the model reliably predicts full cosmic-ray spectra for different particle species, enhancing its utility for comprehensive space weather forecasting. Our approach offers a scalable, data-driven alternative to traditional physics-based methods, ensuring robust daily and long-term forecasts. This work opens avenues for advanced models that can integrate broader observational data, with significant implications for space weather monitoring and mission planning.

While diffusion models can successfully generate data and make predictions, they are predominantly designed for static images. We propose an approach for efficiently training diffusion models for probabilistic spatiotemporal forecasting, where generating stable and accurate rollout forecasts remains challenging, Our method, DYffusion, leverages the temporal dynamics in the data, directly coupling it with the diffusion steps in the model. We train a stochastic, time-conditioned interpolator and a forecaster network that mimic the forward and reverse processes of standard diffusion models, respectively. DYffusion naturally facilitates multi-step and long-range forecasting, allowing for highly flexible, continuous-time sampling trajectories and the ability to trade-off performance with accelerated sampling at inference time. In addition, the dynamics-informed diffusion process in DYffusion imposes a strong inductive bias and significantly improves computational efficiency compared to traditional Gaussian noise-based diffusion models. Our approach performs competitively on probabilistic forecasting of complex dynamics in sea surface temperatures, Navier-Stokes flows, and spring mesh systems.

As financial services (FS) companies have experienced drastic technology driven changes, the availability of new data streams provides the opportunity for more comprehensive customer understanding. We propose Dynamic Customer Embeddings (DCE), a framework that leverages customers' digital activity and a wide range of financial context to learn dense representations of customers in the FS industry. Our method examines customer actions and pageviews within a mobile or web digital session, the sequencing of the sessions themselves, and snapshots of common financial features across our organization at the time of login. We test our customer embeddings using real world data in three prediction problems: 1) the intent of a customer in their next digital session, 2) the probability of a customer calling the call centers after a session, and 3) the probability of a digital session to be fraudulent. DCE showed performance lift in all three downstream problems.

We present Multi-HMR, a strong sigle-shot model for multi-person 3D human mesh recovery from a single RGB image. Predictions encompass the whole body, i.e., including hands and facial expressions, using the SMPL-X parametric model and 3D location in the camera coordinate system. Our model detects people by predicting coarse 2D heatmaps of person locations, using features produced by a standard Vision Transformer (ViT) backbone. It then predicts their whole-body pose, shape and 3D location using a new cross-attention module called the Human Prediction Head (HPH), with one query attending to the entire set of features for each detected person. As direct prediction of fine-grained hands and facial poses in a single shot, i.e., without relying on explicit crops around body parts, is hard to learn from existing data, we introduce CUFFS, the Close-Up Frames of Full-Body Subjects dataset, containing humans close to the camera with diverse hand poses. We show that incorporating it into the training data further enhances predictions, particularly for hands. Multi-HMR also optionally accounts for camera intrinsics, if available, by encoding camera ray directions for each image token. This simple design achieves strong performance on whole-body and body-only benchmarks simultaneously: a ViT-S backbone on 448{times}448 images already yields a fast and competitive model, while larger models and higher resolutions obtain state-of-the-art results.

We present Probabilistic Structure Integration (PSI), a system for learning richly controllable and flexibly promptable world models from data. PSI consists of a three-step cycle. The first step, Probabilistic prediction, involves building a probabilistic graphical model Psi of the data, in the form of a random-access autoregressive sequence model. Psi supports a complete set of learned conditional distributions describing the dependence of any variables in the data on any other set of variables. In step 2, Structure extraction, we show how to extract underlying low-dimensional properties in the data, corresponding to a diverse set of meaningful "intermediate structures", in a zero-shot fashion via causal inference on Psi. Step 3, Integration, completes the cycle by converting these structures into new token types that are then continually mixed back into the training diet as conditioning signals and prediction targets. Each such cycle augments the capabilities of Psi, both allowing it to model the underlying data better, and creating new control handles -- akin to an LLM-like universal prompting language. We train an instance of Psi on 1.4 trillion tokens of internet video data; we use it to perform a variety of useful video prediction and understanding inferences; we extract state-of-the-art optical flow, self-supervised depth and object segmentation; and we use these structures to support a full cycle of predictive improvements.

With the increase of data in day-to-day life, businesses and different stakeholders need to analyze the data for better predictions. Traditionally, relational data has been a source of various insights, but with the increase in computational power and the need to understand deeper relationships between entities, the need to design new techniques has arisen. For this graph data analysis has become an extraordinary tool for understanding the data, which reveals more realistic and flexible modelling of complex relationships. Recently, Graph Neural Networks (GNNs) have shown great promise in various applications, such as social network analysis, recommendation systems, drug discovery, and more. However, many adversarial attacks can happen over the data, whether during training (poisoning attack) or during testing (evasion attack), which can adversely manipulate the desired outcome from the GNN model. Therefore, it is crucial to make the GNNs robust to such attacks. The existing robustness methods are computationally demanding and perform poorly when the intensity of attack increases. This paper presents a computationally efficient framework, namely, pLapGNN, based on weighted p-Laplacian for making GNNs robust. Empirical evaluation on real datasets establishes the efficacy and efficiency of the proposed method.

Vision-language models (VLMs) have achieved remarkable success across diverse tasks by leveraging rich textual information with minimal labeled data. However, deploying such large models remains challenging, particularly in resource-constrained environments. Knowledge distillation (KD) offers a well-established solution to this problem; however, recent KD approaches from VLMs often involve multi-stage training or additional tuning, increasing computational overhead and optimization complexity. In this paper, we propose texttt{D}ual-texttt{H}ead texttt{O}ptimization (texttt{DHO}) -- a simple yet effective KD framework that transfers knowledge from VLMs to compact, task-specific models in semi-supervised settings. Specifically, we introduce dual prediction heads that independently learn from labeled data and teacher predictions, and propose to linearly combine their outputs during inference. We observe that DHO mitigates gradient conflicts between supervised and distillation signals, enabling more effective feature learning than single-head KD baselines. As a result, extensive experiments show that DHO consistently outperforms baselines across multiple domains and fine-grained datasets. Notably, on ImageNet, it achieves state-of-the-art performance, improving accuracy by 3% and 0.1% with 1% and 10% labeled data, respectively, while using fewer parameters.

Large foundation models have shown strong open-world generalization to complex problems in vision and language, but similar levels of generalization have yet to be achieved in robotics. One fundamental challenge is the lack of robotic data, which are typically obtained through expensive on-robot operation. A promising remedy is to leverage cheaper, off-domain data such as action-free videos, hand-drawn sketches or simulation data. In this work, we posit that hierarchical vision-language-action (VLA) models can be more effective in utilizing off-domain data than standard monolithic VLA models that directly finetune vision-language models (VLMs) to predict actions. In particular, we study a class of hierarchical VLA models, where the high-level VLM is finetuned to produce a coarse 2D path indicating the desired robot end-effector trajectory given an RGB image and a task description. The intermediate 2D path prediction is then served as guidance to the low-level, 3D-aware control policy capable of precise manipulation. Doing so alleviates the high-level VLM from fine-grained action prediction, while reducing the low-level policy's burden on complex task-level reasoning. We show that, with the hierarchical design, the high-level VLM can transfer across significant domain gaps between the off-domain finetuning data and real-robot testing scenarios, including differences on embodiments, dynamics, visual appearances and task semantics, etc. In the real-robot experiments, we observe an average of 20% improvement in success rate across seven different axes of generalization over OpenVLA, representing a 50% relative gain. Visual results, code, and dataset are provided at: https://hamster-robot.github.io/

It is well-known that a diverse corpus is critical for training large language models, which are typically constructed from a mixture of various domains. In general, previous efforts resort to sampling training data from different domains with static proportions, as well as adjusting data proportions during training. However, few methods have addressed the complexities of domain-adaptive continual pre-training. To fill this gap, we propose Velocitune, a novel framework dynamically assesses learning velocity and adjusts data proportions accordingly, favoring slower-learning domains while shunning faster-learning ones, which is guided by a scaling law to indicate the desired learning goal for each domain with less associated cost. To evaluate the effectiveness of Velocitune, we conduct experiments in a reasoning-focused dataset with CodeLlama, as well as in a corpus specialised for system command generation with Llama3 and Mistral. Velocitune achieves performance gains in both math and code reasoning tasks and command-line generation benchmarks. Further analysis reveals that key factors driving Velocitune's effectiveness include target loss prediction and data ordering.

We introduce the variational graph auto-encoder (VGAE), a framework for unsupervised learning on graph-structured data based on the variational auto-encoder (VAE). This model makes use of latent variables and is capable of learning interpretable latent representations for undirected graphs. We demonstrate this model using a graph convolutional network (GCN) encoder and a simple inner product decoder. Our model achieves competitive results on a link prediction task in citation networks. In contrast to most existing models for unsupervised learning on graph-structured data and link prediction, our model can naturally incorporate node features, which significantly improves predictive performance on a number of benchmark datasets.

Tracking by detection has been the prevailing paradigm in the field of Multi-object Tracking (MOT). These methods typically rely on the Kalman Filter to estimate the future locations of objects, assuming linear object motion. However, they fall short when tracking objects exhibiting nonlinear and diverse motion in scenarios like dancing and sports. In addition, there has been limited focus on utilizing learning-based motion predictors in MOT. To address these challenges, we resort to exploring data-driven motion prediction methods. Inspired by the great expectation of state space models (SSMs), such as Mamba, in long-term sequence modeling with near-linear complexity, we introduce a Mamba-based motion model named Mamba moTion Predictor (MTP). MTP is designed to model the complex motion patterns of objects like dancers and athletes. Specifically, MTP takes the spatial-temporal location dynamics of objects as input, captures the motion pattern using a bi-Mamba encoding layer, and predicts the next motion. In real-world scenarios, objects may be missed due to occlusion or motion blur, leading to premature termination of their trajectories. To tackle this challenge, we further expand the application of MTP. We employ it in an autoregressive way to compensate for missing observations by utilizing its own predictions as inputs, thereby contributing to more consistent trajectories. Our proposed tracker, MambaTrack, demonstrates advanced performance on benchmarks such as Dancetrack and SportsMOT, which are characterized by complex motion and severe occlusion.

Personalizing large language models (LLMs) for individual users has become increasingly important as they are progressively integrated into real-world applications to support users' daily lives. However, existing personalization approaches often fail to distinguish which components of model predictions and training data truly reflect user preferences, leading to superficial personalization alignment. In this paper, we introduce NextQuill, a novel LLM personalization alignment framework grounded in causal preference modeling. We approach personalization from a causal perspective, treating both model predictions and ground-truth data generation as outcomes influenced by user preferences, along with other factors. We define the true preference effect as the causal impact of user history (which reflects preferences) on each token prediction or data generation instance, estimated through causal intervention techniques. Building on this insight, NextQuill introduces two complementary alignment strategies: (1) aligning model-internal causal preference effects on predictions with those reflected in ground-truth data, rather than indiscriminately fitting predictions, and (2) focusing on fitting preference-bearing tokens identified via ground-truth data preference effects, rather than treating all tokens uniformly. By integrating these strategies, NextQuill shifts the alignment process toward learning from causal preference effects, facilitating more effective and personalized adaptation. Experiments across multiple personalization benchmarks demonstrate that NextQuill significantly improves personalization quality, offering a principled, causal foundation for LLM personalization. Our codes are available on https://github.com/juntaoyou/NextQuill.

Recent strides in interpretable machine learning (ML) research reveal that models exploit undesirable patterns in the data to make predictions, which potentially causes harms in deployment. However, it is unclear how we can fix these models. We present our ongoing work, GAM Changer, an open-source interactive system to help data scientists and domain experts easily and responsibly edit their Generalized Additive Models (GAMs). With novel visualization techniques, our tool puts interpretability into action -- empowering human users to analyze, validate, and align model behaviors with their knowledge and values. Built using modern web technologies, our tool runs locally in users' computational notebooks or web browsers without requiring extra compute resources, lowering the barrier to creating more responsible ML models. GAM Changer is available at https://interpret.ml/gam-changer.

Given the clinical notes written in electronic health records (EHRs), it is challenging to predict the diagnostic codes which is formulated as a multi-label classification task. The large set of labels, the hierarchical dependency, and the imbalanced data make this prediction task extremely hard. Most existing work built a binary prediction for each label independently, ignoring the dependencies between labels. To address this problem, we propose a two-stage framework to improve automatic ICD coding by capturing the label correlation. Specifically, we train a label set distribution estimator to rescore the probability of each label set candidate generated by a base predictor. This paper is the first attempt at learning the label set distribution as a reranking module for medical code prediction. In the experiments, our proposed framework is able to improve upon best-performing predictors on the benchmark MIMIC datasets. The source code of this project is available at https://github.com/MiuLab/ICD-Correlation.

Concept-based explanation methods, such as Concept Activation Vectors, are potent means to quantify how abstract or high-level characteristics of input data influence the predictions of complex deep neural networks. However, applying them to industrial prediction problems is challenging as it is not immediately clear how to define and access appropriate concepts for individual use cases and specific data types. In this work, we investigate how to leverage established concept-based explanation techniques in the context of bearing fault detection with deep neural networks trained on vibration signals. Since bearings are prevalent in almost every rotating equipment, ensuring the reliability of intransparent fault detection models is crucial to prevent costly repairs and downtimes of industrial machinery. Our evaluations demonstrate that explaining opaque models in terms of vibration concepts enables human-comprehensible and intuitive insights about their inner workings, but the underlying assumptions need to be carefully validated first.

In the shipping industry, fuel consumption and emissions are critical factors due to their significant impact on economic efficiency and environmental sustainability. Accurate prediction of ship fuel consumption is essential for further optimization of maritime operations. However, heterogeneous methodologies and limited high-quality datasets hinder direct comparison of modeling approaches. This paper makes three key contributions: (1) we introduce and release a new dataset (https://huggingface.co/datasets/krohnedigital/FuelCast) comprising operational and environmental data from three ships; (2) we define a standardized benchmark covering tabular regression and time-series regression (3) we investigate the application of in-context learning for ship consumption modeling using the TabPFN foundation model - a first in this domain to our knowledge. Our results demonstrate strong performance across all evaluated models, supporting the feasibility of onboard, data-driven fuel prediction. Models incorporating environmental conditions consistently outperform simple polynomial baselines relying solely on vessel speed. TabPFN slightly outperforms other techniques, highlighting the potential of foundation models with in-context learning capabilities for tabular prediction. Furthermore, including temporal context improves accuracy.

Recent robot learning methods commonly rely on imitation learning from massive robotic dataset collected with teleoperation. When facing a new task, such methods generally require collecting a set of new teleoperation data and finetuning the policy. Furthermore, the teleoperation data collection pipeline is also tedious and expensive. Instead, human is able to efficiently learn new tasks by just watching others do. In this paper, we introduce a novel two-stage framework that utilizes human demonstrations to learn a generalizable robot policy. Such policy can directly take human demonstration video as a prompt and perform new tasks without any new teleoperation data and model finetuning at all. In the first stage, we train video generation model that captures a joint representation for both the human and robot demonstration video data using cross-prediction. In the second stage, we fuse the learned representation with a shared action space between human and robot using a novel prototypical contrastive loss. Empirical evaluations on real-world dexterous manipulation tasks show the effectiveness and generalization capabilities of our proposed method.

Existing text scoring methods require a large corpus, struggle with short texts, or require hand-labeled data. We develop a text scoring framework that leverages generative large language models (LLMs) to (1) set texts against the backdrop of information from the near-totality of the web and digitized media, and (2) effectively transform pairwise text comparisons from a reasoning problem to a pattern recognition task. Our approach, concept-guided chain-of-thought (CGCoT), utilizes a chain of researcher-designed prompts with an LLM to generate a concept-specific breakdown for each text, akin to guidance provided to human coders. We then pairwise compare breakdowns using an LLM and aggregate answers into a score using a probability model. We apply this approach to better understand speech reflecting aversion to specific political parties on Twitter, a topic that has commanded increasing interest because of its potential contributions to democratic backsliding. We achieve stronger correlations with human judgments than widely used unsupervised text scoring methods like Wordfish. In a supervised setting, besides a small pilot dataset to develop CGCoT prompts, our measures require no additional hand-labeled data and produce predictions on par with RoBERTa-Large fine-tuned on thousands of hand-labeled tweets. This project showcases the potential of combining human expertise and LLMs for scoring tasks.

We present a conceptual framework, datamodeling, for analyzing the behavior of a model class in terms of the training data. For any fixed "target" example x, training set S, and learning algorithm, a datamodel is a parameterized function 2^S to R that for any subset of S' subset S -- using only information about which examples of S are contained in S' -- predicts the outcome of training a model on S' and evaluating on x. Despite the potential complexity of the underlying process being approximated (e.g., end-to-end training and evaluation of deep neural networks), we show that even simple linear datamodels can successfully predict model outputs. We then demonstrate that datamodels give rise to a variety of applications, such as: accurately predicting the effect of dataset counterfactuals; identifying brittle predictions; finding semantically similar examples; quantifying train-test leakage; and embedding data into a well-behaved and feature-rich representation space. Data for this paper (including pre-computed datamodels as well as raw predictions from four million trained deep neural networks) is available at https://github.com/MadryLab/datamodels-data .

Stance detection is a critical component of rumour and fake news identification. It involves the extraction of the stance a particular author takes related to a given claim, both expressed in text. This paper investigates stance classification for Russian. It introduces a new dataset, RuStance, of Russian tweets and news comments from multiple sources, covering multiple stories, as well as text classification approaches to stance detection as benchmarks over this data in this language. As well as presenting this openly-available dataset, the first of its kind for Russian, the paper presents a baseline for stance prediction in the language.

Dense prediction tasks such as object detection and segmentation require high-quality labels at pixel level, which are costly to obtain. Recent advances in foundation models have enabled the generation of autolabels, which we find to be competitive but not yet sufficient to fully replace human annotations, especially for more complex datasets. Thus, we consider the challenge of selecting a representative subset of images for labeling from a large pool of unlabeled images under a constrained annotation budget. This task is further complicated by imbalanced class distributions, as rare classes are often underrepresented in selected subsets. We propose object-focused data selection (OFDS) which leverages object-level representations to ensure that the selected image subsets semantically cover the target classes, including rare ones. We validate OFDS on PASCAL VOC and Cityscapes for object detection and semantic segmentation tasks. Our experiments demonstrate that prior methods which employ image-level representations fail to consistently outperform random selection. In contrast, OFDS consistently achieves state-of-the-art performance with substantial improvements over all baselines in scenarios with imbalanced class distributions. Moreover, we demonstrate that pre-training with autolabels on the full datasets before fine-tuning on human-labeled subsets selected by OFDS further enhances the final performance.

Pedestrian intention prediction is crucial for autonomous driving. In particular, knowing if pedestrians are going to cross in front of the ego-vehicle is core to performing safe and comfortable maneuvers. Creating accurate and fast models that predict such intentions from sequential images is challenging. A factor contributing to this is the lack of datasets with diverse crossing and non-crossing (C/NC) scenarios. We address this scarceness by introducing a framework, named ARCANE, which allows programmatically generating synthetic datasets consisting of C/NC video clip samples. As an example, we use ARCANE to generate a large and diverse dataset named PedSynth. We will show how PedSynth complements widely used real-world datasets such as JAAD and PIE, so enabling more accurate models for C/NC prediction. Considering the onboard deployment of C/NC prediction models, we also propose a deep model named PedGNN, which is fast and has a very low memory footprint. PedGNN is based on a GNN-GRU architecture that takes a sequence of pedestrian skeletons as input to predict crossing intentions.

In the face of escalating climate changes, typhoon intensities and their ensuing damage have surged. Accurate trajectory prediction is crucial for effective damage control. Traditional physics-based models, while comprehensive, are computationally intensive and rely heavily on the expertise of forecasters. Contemporary data-driven methods often rely on reanalysis data, which can be considered to be the closest to the true representation of weather conditions. However, reanalysis data is not produced in real-time and requires time for adjustment because prediction models are calibrated with observational data. This reanalysis data, such as ERA5, falls short in challenging real-world situations. Optimal preparedness necessitates predictions at least 72 hours in advance, beyond the capabilities of standard physics models. In response to these constraints, we present an approach that harnesses real-time Unified Model (UM) data, sidestepping the limitations of reanalysis data. Our model provides predictions at 6-hour intervals for up to 72 hours in advance and outperforms both state-of-the-art data-driven methods and numerical weather prediction models. In line with our efforts to mitigate adversities inflicted by typhoons, we release our preprocessed PHYSICS TRACK dataset, which includes ERA5 reanalysis data, typhoon best-track, and UM forecast data.

With the increasing volume of high-frequency data in the information age, both challenges and opportunities arise in the prediction of stock volatility. On one hand, the outcome of prediction using tradition method combining stock technical and macroeconomic indicators still leaves room for improvement; on the other hand, macroeconomic indicators and peoples' search record on those search engines affecting their interested topics will intuitively have an impact on the stock volatility. For the convenience of assessment of the influence of these indicators, macroeconomic indicators and stock technical indicators are then grouped into objective factors, while Baidu search indices implying people's interested topics are defined as subjective factors. To align different frequency data, we introduce GARCH-MIDAS model. After mixing all the above data, we then feed them into Transformer model as part of the training data. Our experiments show that this model outperforms the baselines in terms of mean square error. The adaption of both types of data under Transformer model significantly reduces the mean square error from 1.00 to 0.86.

Accurate prediction of Drug-Target Affinity (DTA) is of vital importance in early-stage drug discovery, facilitating the identification of drugs that can effectively interact with specific targets and regulate their activities. While wet experiments remain the most reliable method, they are time-consuming and resource-intensive, resulting in limited data availability that poses challenges for deep learning approaches. Existing methods have primarily focused on developing techniques based on the available DTA data, without adequately addressing the data scarcity issue. To overcome this challenge, we present the SSM-DTA framework, which incorporates three simple yet highly effective strategies: (1) A multi-task training approach that combines DTA prediction with masked language modeling (MLM) using paired drug-target data. (2) A semi-supervised training method that leverages large-scale unpaired molecules and proteins to enhance drug and target representations. This approach differs from previous methods that only employed molecules or proteins in pre-training. (3) The integration of a lightweight cross-attention module to improve the interaction between drugs and targets, further enhancing prediction accuracy. Through extensive experiments on benchmark datasets such as BindingDB, DAVIS, and KIBA, we demonstrate the superior performance of our framework. Additionally, we conduct case studies on specific drug-target binding activities, virtual screening experiments, drug feature visualizations, and real-world applications, all of which showcase the significant potential of our work. In conclusion, our proposed SSM-DTA framework addresses the data limitation challenge in DTA prediction and yields promising results, paving the way for more efficient and accurate drug discovery processes. Our code is available at https://github.com/QizhiPei/SSM-DTA{Github}.

Reducing traffic accidents is an important public safety challenge, therefore, accident analysis and prediction has been a topic of much research over the past few decades. Using small-scale datasets with limited coverage, being dependent on extensive set of data, and being not applicable for real-time purposes are the important shortcomings of the existing studies. To address these challenges, we propose a new solution for real-time traffic accident prediction using easy-to-obtain, but sparse data. Our solution relies on a deep-neural-network model (which we have named DAP, for Deep Accident Prediction); which utilizes a variety of data attributes such as traffic events, weather data, points-of-interest, and time. DAP incorporates multiple components including a recurrent (for time-sensitive data), a fully connected (for time-insensitive data), and a trainable embedding component (to capture spatial heterogeneity). To fill the data gap, we have - through a comprehensive process of data collection, integration, and augmentation - created a large-scale publicly available database of accident information named US-Accidents. By employing the US-Accidents dataset and through an extensive set of experiments across several large cities, we have evaluated our proposal against several baselines. Our analysis and results show significant improvements to predict rare accident events. Further, we have shown the impact of traffic information, time, and points-of-interest data for real-time accident prediction.

This paper reports on a data-driven, interaction-aware motion prediction approach for pedestrians in environments cluttered with static obstacles. When navigating in such workspaces shared with humans, robots need accurate motion predictions of the surrounding pedestrians. Human navigation behavior is mostly influenced by their surrounding pedestrians and by the static obstacles in their vicinity. In this paper we introduce a new model based on Long-Short Term Memory (LSTM) neural networks, which is able to learn human motion behavior from demonstrated data. To the best of our knowledge, this is the first approach using LSTMs, that incorporates both static obstacles and surrounding pedestrians for trajectory forecasting. As part of the model, we introduce a new way of encoding surrounding pedestrians based on a 1d-grid in polar angle space. We evaluate the benefit of interaction-aware motion prediction and the added value of incorporating static obstacles on both simulation and real-world datasets by comparing with state-of-the-art approaches. The results show, that our new approach outperforms the other approaches while being very computationally efficient and that taking into account static obstacles for motion predictions significantly improves the prediction accuracy, especially in cluttered environments.

This paper challenges the recent paradigm in atomic property prediction that links progress to growing dataset sizes and computational resources. We show that pretraining on a carefully selected, task-relevant dataset can match or even surpass large-scale pretraining, while using as little as 1/24th of the computational cost. We introduce the Chemical Similarity Index (CSI), a novel metric inspired by computer vision's Fr\'echet Inception Distance, for molecular graphs which quantifies the alignment between upstream pretraining datasets and downstream tasks. By selecting the most relevant dataset with minimal CSI distance, we show that models pretrained on a smaller, focused dataset consistently outperform those pretrained on massive, mixed datasets such as JMP, even when those larger datasets include the relevant dataset. Counterintuitively, we also find that indiscriminately adding more data can degrade model performance when the additional data poorly aligns with the task at hand. Our findings highlight that quality often outperforms quantity in pretraining for atomic property prediction.

Billions of USD are invested in new artists and songs by the music industry every year. This research provides a new strategy for assessing the hit potential of songs, which can help record companies support their investment decisions. A number of models were developed that use both audio data, and a novel feature based on social media listening behaviour. The results show that models based on early adopter behaviour perform well when predicting top 20 dance hits.

Accurate air quality forecasts are vital for public health alerts, exposure assessment, and emissions control. In practice, observational data are often missing in varying proportions and patterns due to collection and transmission issues. These incomplete spatiotemporal records impede reliable inference and risk assessment and can lead to overconfident extrapolation. To address these challenges, we propose an end to end framework, the channel gated learning unit based spatiotemporal bayesian neural field (CGLUBNF). It uses Fourier features with a graph attention encoder to capture multiscale spatial dependencies and seasonal temporal dynamics. A channel gated learning unit, equipped with learnable activations and gated residual connections, adaptively filters and amplifies informative features. Bayesian inference jointly optimizes predictive distributions and parameter uncertainty, producing point estimates and calibrated prediction intervals. We conduct a systematic evaluation on two real world datasets, covering four typical missing data patterns and comparing against five state of the art baselines. CGLUBNF achieves superior prediction accuracy and sharper confidence intervals. In addition, we further validate robustness across multiple prediction horizons and analysis the contribution of extraneous variables. This research lays a foundation for reliable deep learning based spatio-temporal forecasting with incomplete observations in emerging sensing paradigms, such as real world vehicle borne mobile monitoring.

The transcriptional response to genetic perturbation reveals fundamental insights into complex cellular systems. While current approaches have made progress in predicting genetic perturbation responses, they provide limited biological understanding and cannot systematically refine existing knowledge. Overcoming these limitations requires an end-to-end integration of data-driven learning and existing knowledge. However, this integration is challenging due to inconsistencies between data and knowledge bases, such as noise, misannotation, and incompleteness. To address this challenge, we propose ALIGNED (Adaptive aLignment for Inconsistent Genetic kNowledgE and Data), a neuro-symbolic framework based on the Abductive Learning (ABL) paradigm. This end-to-end framework aligns neural and symbolic components and performs systematic knowledge refinement. We introduce a balanced consistency metric to evaluate the predictions' consistency against both data and knowledge. Our results show that ALIGNED outperforms state-of-the-art methods by achieving the highest balanced consistency, while also re-discovering biologically meaningful knowledge. Our work advances beyond existing methods to enable both the transparency and the evolution of mechanistic biological understanding.

Objective: To improve prediction of Chronic Kidney Disease (CKD) progression to End Stage Renal Disease (ESRD) using machine learning (ML) and deep learning (DL) models applied to an integrated clinical and claims dataset of varying observation windows, supported by explainable AI (XAI) to enhance interpretability and reduce bias. Materials and Methods: We utilized data about 10,326 CKD patients, combining their clinical and claims information from 2009 to 2018. Following data preprocessing, cohort identification, and feature engineering, we evaluated multiple statistical, ML and DL models using data extracted from five distinct observation windows. Feature importance and Shapley value analysis were employed to understand key predictors. Models were tested for robustness, clinical relevance, misclassification errors and bias issues. Results: Integrated data models outperformed those using single data sources, with the Long Short-Term Memory (LSTM) model achieving the highest AUC (0.93) and F1 score (0.65). A 24-month observation window was identified as optimal for balancing early detection and prediction accuracy. The 2021 eGFR equation improved prediction accuracy and reduced racial bias, notably for African American patients. Discussion: Improved ESRD prediction accuracy, results interpretability and bias mitigation strategies presented in this study have the potential to significantly enhance CKD and ESRD management, support targeted early interventions and reduce healthcare disparities. Conclusion: This study presents a robust framework for predicting ESRD outcomes in CKD patients, improving clinical decision-making and patient care through multi-sourced, integrated data and AI/ML methods. Future research will expand data integration and explore the application of this framework to other chronic diseases.

Recent research has demonstrated the potential of deep neural networks (DNNs) to accurately predict wildfire spread on a given day based upon high-dimensional explanatory data from a single preceding day, or from a time series of T preceding days. For the first time, we investigate a large number of existing data-driven wildfire modeling strategies under controlled conditions, revealing the best modeling strategies and resulting in models that achieve state-of-the-art (SOTA) accuracy for both single-day and multi-day input scenarios, as evaluated on a large public benchmark for next-day wildfire spread, termed the WildfireSpreadTS (WSTS) benchmark. Consistent with prior work, we found that models using time-series input obtained the best overall accuracy, suggesting this is an important future area of research. Furthermore, we create a new benchmark, WSTS+, by incorporating four additional years of historical wildfire data into the WSTS benchmark. Our benchmark doubles the number of unique years of historical data, expands its geographic scope, and, to our knowledge, represents the largest public benchmark for time-series-based wildfire spread prediction.

Accurate estimation of brain infarction (i.e., irreversibly damaged tissue) is critical for guiding treatment decisions in acute ischemic stroke. Reliable infarct prediction informs key clinical interventions, including the need for patient transfer to comprehensive stroke centers, the potential benefit of additional reperfusion attempts during mechanical thrombectomy, decisions regarding secondary neuroprotective treatments, and ultimately, prognosis of clinical outcomes. This work introduces the Ischemic Stroke Lesion Segmentation (ISLES) 2024 challenge, which focuses on the prediction of final infarct volumes from pre-interventional acute stroke imaging and clinical data. ISLES24 provides a comprehensive, multimodal setting where participants can leverage all clinically and practically available data, including full acute CT imaging, sub-acute follow-up MRI, and structured clinical information, across a train set of 150 cases. On the hidden test set of 98 cases, the top-performing model, a multimodal nnU-Net-based architecture, achieved a Dice score of 0.285 (+/- 0.213) and an absolute volume difference of 21.2 (+/- 37.2) mL, underlining the significant challenges posed by this task and the need for further advances in multimodal learning. This work makes two primary contributions: first, we establish a standardized, clinically realistic benchmark for post-treatment infarct prediction, enabling systematic evaluation of multimodal algorithmic strategies on a longitudinal stroke dataset; second, we analyze current methodological limitations and outline key research directions to guide the development of next-generation infarct prediction models.

Large language models have evolved data-efficient generalists, benefiting from the universal language interface and large-scale pre-training. However, constructing a data-efficient generalist for dense visual prediction presents a distinct challenge due to the variation in label structures across different tasks. Consequently, generalization to unseen dense prediction tasks in the low-data regime is not straightforward and has received less attention from previous vision generalists. In this study, we explore a universal model that can flexibly adapt to unseen dense label structures with a few examples, enabling it to serve as a data-efficient vision generalist in diverse real-world scenarios. To this end, we base our method on a powerful meta-learning framework and explore several axes to improve its performance and versatility for real-world problems, such as flexible adaptation mechanisms and scalability. We evaluate our model across a spectrum of unseen real-world scenarios where low-shot learning is desirable, including video, 3D, medical, biological, and user-interactive tasks. Equipped with a generic architecture and an effective adaptation mechanism, our model flexibly adapts to all of these tasks with at most 50 labeled images, showcasing a significant advancement over existing data-efficient generalist approaches. Codes are available at https://github.com/GitGyun/chameleon.

Accurate crop yield prediction is of utmost importance for informed decision-making in agriculture, aiding farmers, and industry stakeholders. However, this task is complex and depends on multiple factors, such as environmental conditions, soil properties, and management practices. Combining heterogeneous data views poses a fusion challenge, like identifying the view-specific contribution to the predictive task. We present a novel multi-view learning approach to predict crop yield for different crops (soybean, wheat, rapeseed) and regions (Argentina, Uruguay, and Germany). Our multi-view input data includes multi-spectral optical images from Sentinel-2 satellites and weather data as dynamic features during the crop growing season, complemented by static features like soil properties and topographic information. To effectively fuse the data, we introduce a Multi-view Gated Fusion (MVGF) model, comprising dedicated view-encoders and a Gated Unit (GU) module. The view-encoders handle the heterogeneity of data sources with varying temporal resolutions by learning a view-specific representation. These representations are adaptively fused via a weighted sum. The fusion weights are computed for each sample by the GU using a concatenation of the view-representations. The MVGF model is trained at sub-field level with 10 m resolution pixels. Our evaluations show that the MVGF outperforms conventional models on the same task, achieving the best results by incorporating all the data sources, unlike the usual fusion results in the literature. For Argentina, the MVGF model achieves an R2 value of 0.68 at sub-field yield prediction, while at field level evaluation (comparing field averages), it reaches around 0.80 across different countries. The GU module learned different weights based on the country and crop-type, aligning with the variable significance of each data source to the prediction task.

Machine learning models are often trained to predict the outcome resulting from a human decision. For example, if a doctor decides to test a patient for disease, will the patient test positive? A challenge is that historical decision-making determines whether the outcome is observed: we only observe test outcomes for patients doctors historically tested. Untested patients, for whom outcomes are unobserved, may differ from tested patients along observed and unobserved dimensions. We propose a Bayesian model class which captures this setting. The purpose of the model is to accurately estimate risk for both tested and untested patients. Estimating this model is challenging due to the wide range of possibilities for untested patients. To address this, we propose two domain constraints which are plausible in health settings: a prevalence constraint, where the overall disease prevalence is known, and an expertise constraint, where the human decision-maker deviates from purely risk-based decision-making only along a constrained feature set. We show theoretically and on synthetic data that domain constraints improve parameter inference. We apply our model to a case study of cancer risk prediction, showing that the model's inferred risk predicts cancer diagnoses, its inferred testing policy captures known public health policies, and it can identify suboptimalities in test allocation. Though our case study is in healthcare, our analysis reveals a general class of domain constraints which can improve model estimation in many settings.

Understanding a student's problem-solving strategy can have a significant impact on effective math learning using Intelligent Tutoring Systems (ITSs) and Adaptive Instructional Systems (AISs). For instance, the ITS/AIS can better personalize itself to correct specific misconceptions that are indicated by incorrect strategies, specific problems can be designed to improve strategies and frustration can be minimized by adapting to a student's natural way of thinking rather than trying to fit a standard strategy for all. While it may be possible for human experts to identify strategies manually in classroom settings with sufficient student interaction, it is not possible to scale this up to big data. Therefore, we leverage advances in Machine Learning and AI methods to perform scalable strategy prediction that is also fair to students at all skill levels. Specifically, we develop an embedding called MVec where we learn a representation based on the mastery of students. We then cluster these embeddings with a non-parametric clustering method where we progressively learn clusters such that we group together instances that have approximately symmetrical strategies. The strategy prediction model is trained on instances sampled from these clusters. This ensures that we train the model over diverse strategies and also that strategies from a particular group do not bias the DNN model, thus allowing it to optimize its parameters over all groups. Using real world large-scale student interaction datasets from MATHia, we implement our approach using transformers and Node2Vec for learning the mastery embeddings and LSTMs for predicting strategies. We show that our approach can scale up to achieve high accuracy by training on a small sample of a large dataset and also has predictive equality, i.e., it can predict strategies equally well for learners at diverse skill levels.

Machine learning models trained on Earth observation data, such as satellite imagery, have demonstrated significant promise in predicting household-level wealth indices, enabling the creation of high-resolution wealth maps that can be leveraged across multiple causal trials. However, because standard training objectives prioritize overall predictive accuracy, these predictions inherently suffer from shrinkage toward the mean, leading to attenuated estimates of causal treatment effects and limiting their utility in policy. Existing debiasing methods, such as Prediction-Powered Inference, can handle this attenuation bias but require additional fresh ground-truth data at the downstream stage of causal inference, which restricts their applicability in data-scarce environments. Here, we introduce and evaluate two correction methods -- linear calibration correction and Tweedie's correction -- that substantially reduce prediction bias without relying on newly collected labeled data. Linear calibration corrects bias through a straightforward linear transformation derived from held-out calibration data, whereas Tweedie's correction leverages empirical Bayes principles to directly address shrinkage-induced biases by exploiting score functions derived from the model's learning patterns. Through analytical exercises and experiments using Demographic and Health Survey data, we demonstrate that the proposed methods meet or outperform existing approaches that either require (a) adjustments to training pipelines or (b) additional labeled data. These approaches may represent a promising avenue for improving the reliability of causal inference when direct outcome measures are limited or unavailable, enabling a "one map, many trials" paradigm where a single upstream data creation team produces predictions usable by many downstream teams across diverse ML pipelines.

Wearable devices record physiological and behavioral signals that can improve health predictions. While foundation models are increasingly used for such predictions, they have been primarily applied to low-level sensor data, despite behavioral data often being more informative due to their alignment with physiologically relevant timescales and quantities. We develop foundation models of such behavioral signals using over 2.5B hours of wearable data from 162K individuals, systematically optimizing architectures and tokenization strategies for this unique dataset. Evaluated on 57 health-related tasks, our model shows strong performance across diverse real-world applications including individual-level classification and time-varying health state prediction. The model excels in behavior-driven tasks like sleep prediction, and improves further when combined with representations of raw sensor data. These results underscore the importance of tailoring foundation model design to wearables and demonstrate the potential to enable new health applications.

Stock Price Trend Prediction (SPTP) based on Limit Order Book (LOB) data is a fundamental challenge in financial markets. Despite advances in deep learning, existing models fail to generalize across different market conditions and struggle to reliably predict short-term trends. Surprisingly, by adapting a simple MLP-based architecture to LOB, we show that we surpass SoTA performance; thus, challenging the necessity of complex architectures. Unlike past work that shows robustness issues, we propose TLOB, a transformer-based model that uses a dual attention mechanism to capture spatial and temporal dependencies in LOB data. This allows it to adaptively focus on the market microstructure, making it particularly effective for longer-horizon predictions and volatile market conditions. We also introduce a new labeling method that improves on previous ones, removing the horizon bias. We evaluate TLOB's effectiveness using the established FI-2010 benchmark, which exceeds the state-of-the-art by an average of 3.7 F1-score(\%). Additionally, TLOB shows improvements on Tesla and Intel with a 1.3 and 7.7 increase in F1-score(\%), respectively. Additionally, we empirically show how stock price predictability has declined over time (-6.68 absolute points in F1-score(\%)), highlighting the growing market efficiencies. Predictability must be considered in relation to transaction costs, so we experimented with defining trends using an average spread, reflecting the primary transaction cost. The resulting performance deterioration underscores the complexity of translating trend classification into profitable trading strategies. We argue that our work provides new insights into the evolving landscape of stock price trend prediction and sets a strong foundation for future advancements in financial AI. We release the code at https://github.com/LeonardoBerti00/TLOB.

Background: This study aimed to evaluate and compare the performance of classical machine learning models (CMLs) and large language models (LLMs) in predicting mortality associated with COVID-19 by utilizing a high-dimensional tabular dataset. Materials and Methods: We analyzed data from 9,134 COVID-19 patients collected across four hospitals. Seven CML models, including XGBoost and random forest (RF), were trained and evaluated. The structured data was converted into text for zero-shot classification by eight LLMs, including GPT-4 and Mistral-7b. Additionally, Mistral-7b was fine-tuned using the QLoRA approach to enhance its predictive capabilities. Results: Among the CML models, XGBoost and RF achieved the highest accuracy, with F1 scores of 0.87 for internal validation and 0.83 for external validation. In the LLM category, GPT-4 was the top performer with an F1 score of 0.43. Fine-tuning Mistral-7b significantly improved its recall from 1% to 79%, resulting in an F1 score of 0.74, which was stable during external validation. Conclusion: While LLMs show moderate performance in zero-shot classification, fine-tuning can significantly enhance their effectiveness, potentially aligning them closer to CML models. However, CMLs still outperform LLMs in high-dimensional tabular data tasks.

Slippery road weather conditions are prevalent in many regions and cause a regular risk for traffic. Still, there has been less research on how autonomous vehicles could detect slippery driving conditions on the road to drive safely. In this work, we propose a method to predict a dense grip map from the area in front of the car, based on postprocessed multimodal sensor data. We trained a convolutional neural network to predict pixelwise grip values from fused RGB camera, thermal camera, and LiDAR reflectance images, based on weakly supervised ground truth from an optical road weather sensor. The experiments show that it is possible to predict dense grip values with good accuracy from the used data modalities as the produced grip map follows both ground truth measurements and local weather conditions, such as snowy areas on the road. The model using only the RGB camera or LiDAR reflectance modality provided good baseline results for grip prediction accuracy while using models fusing the RGB camera, thermal camera, and LiDAR modalities improved the grip predictions significantly.

Modern machine learning (ML) systems demand substantial training data, often resorting to external sources. Nevertheless, this practice renders them vulnerable to backdoor poisoning attacks. Prior backdoor defense strategies have primarily focused on the identification of backdoored models or poisoned data characteristics, typically operating under the assumption of access to clean data. In this work, we delve into a relatively underexplored challenge: the automatic identification of backdoor data within a poisoned dataset, all under realistic conditions, i.e., without the need for additional clean data or without manually defining a threshold for backdoor detection. We draw an inspiration from the scaled prediction consistency (SPC) technique, which exploits the prediction invariance of poisoned data to an input scaling factor. Based on this, we pose the backdoor data identification problem as a hierarchical data splitting optimization problem, leveraging a novel SPC-based loss function as the primary optimization objective. Our innovation unfolds in several key aspects. First, we revisit the vanilla SPC method, unveiling its limitations in addressing the proposed backdoor identification problem. Subsequently, we develop a bi-level optimization-based approach to precisely identify backdoor data by minimizing the advanced SPC loss. Finally, we demonstrate the efficacy of our proposal against a spectrum of backdoor attacks, encompassing basic label-corrupted attacks as well as more sophisticated clean-label attacks, evaluated across various benchmark datasets. Experiment results show that our approach often surpasses the performance of current baselines in identifying backdoor data points, resulting in about 4%-36% improvement in average AUROC. Codes are available at https://github.com/OPTML-Group/BackdoorMSPC.

Predicting in-hospital mortality for intensive care unit (ICU) patients is key to final clinical outcomes. AI has shown advantaged accuracy but suffers from the lack of explainability. To address this issue, this paper proposes an eXplainable Multimodal Mortality Predictor (X-MMP) approaching an efficient, explainable AI solution for predicting in-hospital mortality via multimodal ICU data. We employ multimodal learning in our framework, which can receive heterogeneous inputs from clinical data and make decisions. Furthermore, we introduce an explainable method, namely Layer-Wise Propagation to Transformer, as a proper extension of the LRP method to Transformers, producing explanations over multimodal inputs and revealing the salient features attributed to prediction. Moreover, the contribution of each modality to clinical outcomes can be visualized, assisting clinicians in understanding the reasoning behind decision-making. We construct a multimodal dataset based on MIMIC-III and MIMIC-III Waveform Database Matched Subset. Comprehensive experiments on benchmark datasets demonstrate that our proposed framework can achieve reasonable interpretation with competitive prediction accuracy. In particular, our framework can be easily transferred to other clinical tasks, which facilitates the discovery of crucial factors in healthcare research.

In the field of decision trees, most previous studies have difficulty ensuring the statistical optimality of a prediction of new data and suffer from overfitting because trees are usually used only to represent prediction functions to be constructed from given data. In contrast, some studies, including this paper, used the trees to represent stochastic data observation processes behind given data. Moreover, they derived the statistically optimal prediction, which is robust against overfitting, based on the Bayesian decision theory by assuming a prior distribution for the trees. However, these studies still have a problem in computing this Bayes optimal prediction because it involves an infeasible summation for all division patterns of a feature space, which is represented by the trees and some parameters. In particular, an open problem is a summation with respect to combinations of division axes, i.e., the assignment of features to inner nodes of the tree. We solve this by a Markov chain Monte Carlo method, whose step size is adaptively tuned according to a posterior distribution for the trees.

Clinical trials are crucial for drug development but are time consuming, expensive, and often burdensome on patients. More importantly, clinical trials face uncertain outcomes due to issues with efficacy, safety, or problems with patient recruitment. If we were better at predicting the results of clinical trials, we could avoid having to run trials that will inevitably fail more resources could be devoted to trials that are likely to succeed. In this paper, we propose Hierarchical INteraction Network (HINT) for more general, clinical trial outcome predictions for all diseases based on a comprehensive and diverse set of web data including molecule information of the drugs, target disease information, trial protocol and biomedical knowledge. HINT first encode these multi-modal data into latent embeddings, where an imputation module is designed to handle missing data. Next, these embeddings will be fed into the knowledge embedding module to generate knowledge embeddings that are pretrained using external knowledge on pharmaco-kinetic properties and trial risk from the web. Then the interaction graph module will connect all the embedding via domain knowledge to fully capture various trial components and their complex relations as well as their influences on trial outcomes. Finally, HINT learns a dynamic attentive graph neural network to predict trial outcome. Comprehensive experimental results show that HINT achieves strong predictive performance, obtaining 0.772, 0.607, 0.623, 0.703 on PR-AUC for Phase I, II, III, and indication outcome prediction, respectively. It also consistently outperforms the best baseline method by up to 12.4\% on PR-AUC.

With the rapid development and evolution of sophisticated algorithms for statistical analysis of time series data, the research community has started spending considerable effort in technical analysis of such data. Forecasting is also an area which has witnessed a paradigm shift in its approach. In this work, we have used the time series of the index values of the Auto sector in India during January 2010 to December 2015 for a deeper understanding of the behavior of its three constituent components, e.g., the Trend, the Seasonal component, and the Random component. Based on this structural analysis, we have also designed three approaches for forecasting and also computed their accuracy in prediction using suitably chosen training and test data sets. The results clearly demonstrate the accuracy of our decomposition results and efficiency of our forecasting techniques, even in presence of a dominant Random component in the time series.

This study explores the potential of utilizing administrative claims data, combined with advanced machine learning and deep learning techniques, to predict the progression of Chronic Kidney Disease (CKD) to End-Stage Renal Disease (ESRD). We analyze a comprehensive, 10-year dataset provided by a major health insurance organization to develop prediction models for multiple observation windows using traditional machine learning methods such as Random Forest and XGBoost as well as deep learning approaches such as Long Short-Term Memory (LSTM) networks. Our findings demonstrate that the LSTM model, particularly with a 24-month observation window, exhibits superior performance in predicting ESRD progression, outperforming existing models in the literature. We further apply SHapley Additive exPlanations (SHAP) analysis to enhance interpretability, providing insights into the impact of individual features on predictions at the individual patient level. This study underscores the value of leveraging administrative claims data for CKD management and predicting ESRD progression.

Non-coding RNA structure and function are essential to understanding various biological processes, such as cell signaling, gene expression, and post-transcriptional regulations. These are all among the core problems in the RNA field. With the rapid growth of sequencing technology, we have accumulated a massive amount of unannotated RNA sequences. On the other hand, expensive experimental observatory results in only limited numbers of annotated data and 3D structures. Hence, it is still challenging to design computational methods for predicting their structures and functions. The lack of annotated data and systematic study causes inferior performance. To resolve the issue, we propose a novel RNA foundation model (RNA-FM) to take advantage of all the 23 million non-coding RNA sequences through self-supervised learning. Within this approach, we discover that the pre-trained RNA-FM could infer sequential and evolutionary information of non-coding RNAs without using any labels. Furthermore, we demonstrate RNA-FM's effectiveness by applying it to the downstream secondary/3D structure prediction, SARS-CoV-2 genome structure and evolution prediction, protein-RNA binding preference modeling, and gene expression regulation modeling. The comprehensive experiments show that the proposed method improves the RNA structural and functional modelling results significantly and consistently. Despite only being trained with unlabelled data, RNA-FM can serve as the foundational model for the field.

The increasing complexity of foundational models underscores the necessity for explainability, particularly for fine-tuning, the most widely used training method for adapting models to downstream tasks. Instance attribution, one type of explanation, attributes the model prediction to each training example by an instance score. However, the robustness of instance scores, specifically towards dataset resampling, has been overlooked. To bridge this gap, we propose a notion of robustness on the sign of the instance score. We theoretically and empirically demonstrate that the popular leave-one-out-based methods lack robustness, while the Shapley value behaves significantly better, but at a higher computational cost. Accordingly, we introduce an efficient fine-tuning-free approximation of the Shapley value (FreeShap) for instance attribution based on the neural tangent kernel. We empirically demonstrate that FreeShap outperforms other methods for instance attribution and other data-centric applications such as data removal, data selection, and wrong label detection, and further generalize our scale to large language models (LLMs). Our code is available at https://github.com/JTWang2000/FreeShap.

This study introduces DrivAerNet, a large-scale high-fidelity CFD dataset of 3D industry-standard car shapes, and RegDGCNN, a dynamic graph convolutional neural network model, both aimed at aerodynamic car design through machine learning. DrivAerNet, with its 4000 detailed 3D car meshes using 0.5 million surface mesh faces and comprehensive aerodynamic performance data comprising of full 3D pressure, velocity fields, and wall-shear stresses, addresses the critical need for extensive datasets to train deep learning models in engineering applications. It is 60\% larger than the previously available largest public dataset of cars, and is the only open-source dataset that also models wheels and underbody. RegDGCNN leverages this large-scale dataset to provide high-precision drag estimates directly from 3D meshes, bypassing traditional limitations such as the need for 2D image rendering or Signed Distance Fields (SDF). By enabling fast drag estimation in seconds, RegDGCNN facilitates rapid aerodynamic assessments, offering a substantial leap towards integrating data-driven methods in automotive design. Together, DrivAerNet and RegDGCNN promise to accelerate the car design process and contribute to the development of more efficient vehicles. To lay the groundwork for future innovations in the field, the dataset and code used in our study are publicly accessible at https://github.com/Mohamedelrefaie/DrivAerNet

Weather radar is the primary tool used by forecasters to detect and warn for tornadoes in near-real time. In order to assist forecasters in warning the public, several algorithms have been developed to automatically detect tornadic signatures in weather radar observations. Recently, Machine Learning (ML) algorithms, which learn directly from large amounts of labeled data, have been shown to be highly effective for this purpose. Since tornadoes are extremely rare events within the corpus of all available radar observations, the selection and design of training datasets for ML applications is critical for the performance, robustness, and ultimate acceptance of ML algorithms. This study introduces a new benchmark dataset, TorNet to support development of ML algorithms in tornado detection and prediction. TorNet contains full-resolution, polarimetric, Level-II WSR-88D data sampled from 10 years of reported storm events. A number of ML baselines for tornado detection are developed and compared, including a novel deep learning (DL) architecture capable of processing raw radar imagery without the need for manual feature extraction required for existing ML algorithms. Despite not benefiting from manual feature engineering or other preprocessing, the DL model shows increased detection performance compared to non-DL and operational baselines. The TorNet dataset, as well as source code and model weights of the DL baseline trained in this work, are made freely available.

Advances in large language models (LLMs) have empowered a variety of applications. However, there is still a significant gap in research when it comes to understanding and enhancing the capabilities of LLMs in the field of mental health. In this work, we present the first comprehensive evaluation of multiple LLMs, including Alpaca, Alpaca-LoRA, FLAN-T5, GPT-3.5, and GPT-4, on various mental health prediction tasks via online text data. We conduct a broad range of experiments, covering zero-shot prompting, few-shot prompting, and instruction fine-tuning. The results indicate a promising yet limited performance of LLMs with zero-shot and few-shot prompt designs for the mental health tasks. More importantly, our experiments show that instruction finetuning can significantly boost the performance of LLMs for all tasks simultaneously. Our best-finetuned models, Mental-Alpaca and Mental-FLAN-T5, outperform the best prompt design of GPT-3.5 (25 and 15 times bigger) by 10.9% on balanced accuracy and the best of GPT-4 (250 and 150 times bigger) by 4.8%. They further perform on par with the state-of-the-art task-specific language model. We also conduct an exploratory case study on LLMs' capability on the mental health reasoning tasks, illustrating the promising capability of certain models such as GPT-4. We summarize our findings into a set of action guidelines for potential methods to enhance LLMs' capability for mental health tasks. Meanwhile, we also emphasize the important limitations before achieving deployability in real-world mental health settings, such as known racial and gender bias. We highlight the important ethical risks accompanying this line of research.

Semiconductor lasers have been rapidly evolving to meet the demands of next-generation optical networks. This imposes much more stringent requirements on the laser reliability, which are dominated by degradation mechanisms (e.g., sudden degradation) limiting the semiconductor laser lifetime. Physics-based approaches are often used to characterize the degradation behavior analytically, yet explicit domain knowledge and accurate mathematical models are required. Building such models can be very challenging due to a lack of a full understanding of the complex physical processes inducing the degradation under various operating conditions. To overcome the aforementioned limitations, we propose a new data-driven approach, extracting useful insights from the operational monitored data to predict the degradation trend without requiring any specific knowledge or using any physical model. The proposed approach is based on an unsupervised technique, a conditional variational autoencoder, and validated using vertical-cavity surface-emitting laser (VCSEL) and tunable edge emitting laser reliability data. The experimental results confirm that our model (i) achieves a good degradation prediction and generalization performance by yielding an F1 score of 95.3%, (ii) outperforms several baseline ML based anomaly detection techniques, and (iii) helps to shorten the aging tests by early predicting the failed devices before the end of the test and thereby saving costs

Large language models (LLMs) offer a promising pre-screening tool, improving early disease detection and providing enhanced healthcare access for underprivileged communities. The early diagnosis of various diseases continues to be a significant challenge in healthcare, primarily due to the nonspecific nature of early symptoms, the shortage of expert medical practitioners, and the need for prolonged clinical evaluations, all of which can delay treatment and adversely affect patient outcomes. With impressive accuracy in prediction across a range of diseases, LLMs have the potential to revolutionize clinical pre-screening and decision-making for various medical conditions. In this work, we study the diagnostic capability of LLMs for Rheumatoid Arthritis (RA) with real world patients data. Patient data was collected alongside diagnoses from medical experts, and the performance of LLMs was evaluated in comparison to expert diagnoses for RA disease prediction. We notice an interesting pattern in disease diagnosis and find an unexpected misalignment between prediction and explanation. We conduct a series of multi-round analyses using different LLM agents. The best-performing model accurately predicts rheumatoid arthritis (RA) diseases approximately 95\% of the time. However, when medical experts evaluated the reasoning generated by the model, they found that nearly 68\% of the reasoning was incorrect. This study highlights a clear misalignment between LLMs high prediction accuracy and its flawed reasoning, raising important questions about relying on LLM explanations in clinical settings. LLMs provide incorrect reasoning to arrive at the correct answer for RA disease diagnosis.

We present a novel data-driven simulation environment for modeling traffic in metropolitan street intersections. Using real-world tracking data collected over an extended period of time, we train trajectory forecasting models to learn agent interactions and environmental constraints that are difficult to capture conventionally. Trajectories of new agents are first coarsely generated by sampling from the spatial and temporal generative distributions, then refined using state-of-the-art trajectory forecasting models. The simulation can run either autonomously, or under explicit human control conditioned on the generative distributions. We present the experiments for a variety of model configurations. Under an iterative prediction scheme, the way-point-supervised TrajNet++ model obtained 0.36 Final Displacement Error (FDE) in 20 FPS on an NVIDIA A100 GPU.

Conformal prediction is a theoretically grounded framework for constructing predictive intervals. We study conformal prediction with missing values in the covariates -- a setting that brings new challenges to uncertainty quantification. We first show that the marginal coverage guarantee of conformal prediction holds on imputed data for any missingness distribution and almost all imputation functions. However, we emphasize that the average coverage varies depending on the pattern of missing values: conformal methods tend to construct prediction intervals that under-cover the response conditionally to some missing patterns. This motivates our novel generalized conformalized quantile regression framework, missing data augmentation, which yields prediction intervals that are valid conditionally to the patterns of missing values, despite their exponential number. We then show that a universally consistent quantile regression algorithm trained on the imputed data is Bayes optimal for the pinball risk, thus achieving valid coverage conditionally to any given data point. Moreover, we examine the case of a linear model, which demonstrates the importance of our proposal in overcoming the heteroskedasticity induced by missing values. Using synthetic and data from critical care, we corroborate our theory and report improved performance of our methods.

We develop a data-driven deep neural operator framework to approximate multiple output states for a diesel engine and generate real-time predictions with reasonable accuracy. As emission norms become more stringent, the need for fast and accurate models that enable analysis of system behavior have become an essential requirement for system development. The fast transient processes involved in the operation of a combustion engine make it difficult to develop accurate physics-based models for such systems. As an alternative to physics based models, we develop an operator-based regression model (DeepONet) to learn the relevant output states for a mean-value gas flow engine model using the engine operating conditions as input variables. We have adopted a mean-value model as a benchmark for comparison, simulated using Simulink. The developed approach necessitates using the initial conditions of the output states to predict the accurate sequence over the temporal domain. To this end, a sequence-to-sequence approach is embedded into the proposed framework. The accuracy of the model is evaluated by comparing the prediction output to ground truth generated from Simulink model. The maximum mathcal L_2 relative error observed was approximately 6.5%. The sensitivity of the DeepONet model is evaluated under simulated noise conditions and the model shows relatively low sensitivity to noise. The uncertainty in model prediction is further assessed by using a mean ensemble approach. The worst-case error at the (mu + 2sigma) boundary was found to be 12%. The proposed framework provides the ability to predict output states in real-time and enables data-driven learning of complex input-output operator mapping. As a result, this model can be applied during initial development stages, where accurate models may not be available.

Datasets scraped from the internet have been critical to the successes of large-scale machine learning. Yet, this very success puts the utility of future internet-derived datasets at potential risk, as model outputs begin to replace human annotations as a source of supervision. In this work, we first formalize a system where interactions with one model are recorded as history and scraped as training data in the future. We then analyze its stability over time by tracking changes to a test-time bias statistic (e.g. gender bias of model predictions). We find that the degree of bias amplification is closely linked to whether the model's outputs behave like samples from the training distribution, a behavior which we characterize and define as consistent calibration. Experiments in three conditional prediction scenarios - image classification, visual role-labeling, and language generation - demonstrate that models that exhibit a sampling-like behavior are more calibrated and thus more stable. Based on this insight, we propose an intervention to help calibrate and stabilize unstable feedback systems. Code is available at https://github.com/rtaori/data_feedback.

For a long-time, researchers have been developing a reliable and accurate predictive model for stock price prediction. According to the literature, if predictive models are correctly designed and refined, they can painstakingly and faithfully estimate future stock values. This paper demonstrates a set of time series, econometric, and various learning-based models for stock price prediction. The data of Infosys, ICICI, and SUN PHARMA from the period of January 2004 to December 2019 was used here for training and testing the models to know which model performs best in which sector. One time series model (Holt-Winters Exponential Smoothing), one econometric model (ARIMA), two machine Learning models (Random Forest and MARS), and two deep learning-based models (simple RNN and LSTM) have been included in this paper. MARS has been proved to be the best performing machine learning model, while LSTM has proved to be the best performing deep learning model. But overall, for all three sectors - IT (on Infosys data), Banking (on ICICI data), and Health (on SUN PHARMA data), MARS has proved to be the best performing model in sales forecasting.

Microsoft Azure is dedicated to guarantee high quality of service to its customers, in particular, during periods of high customer activity, while controlling cost. We employ a Data Science (DS) driven solution to predict user load and leverage these predictions to optimize resource allocation. To this end, we built the Seagull infrastructure that processes per-server telemetry, validates the data, trains and deploys ML models. The models are used to predict customer load per server (24h into the future), and optimize service operations. Seagull continually re-evaluates accuracy of predictions, fallback to previously known good models and triggers alerts as appropriate. We deployed this infrastructure in production for PostgreSQL and MySQL servers across all Azure regions, and applied it to the problem of scheduling server backups during low-load time. This minimizes interference with user-induced load and improves customer experience.

High-precision modeling of systems is one of the main areas of industrial data analysis. Models of systems, their digital twins, are used to predict their behavior under various conditions. We have developed several models of a storage system using machine learning-based generative models. The system consists of several components: hard disk drive (HDD) and solid-state drive (SSD) storage pools with different RAID schemes and cache. Each storage component is represented by a probabilistic model that describes the probability distribution of the component performance in terms of IOPS and latency, depending on their configuration and external data load parameters. The results of the experiments demonstrate the errors of 4-10 % for IOPS and 3-16 % for latency predictions depending on the components and models of the system. The predictions show up to 0.99 Pearson correlation with Little's law, which can be used for unsupervised reliability checks of the models. In addition, we present novel data sets that can be used for benchmarking regression algorithms, conditional generative models, and uncertainty estimation methods in machine learning.

Can human reading comprehension be assessed from eye movements in reading? In this work, we address this longstanding question using large-scale eyetracking data over textual materials that are geared towards behavioral analyses of reading comprehension. We focus on a fine-grained and largely unaddressed task of predicting reading comprehension from eye movements at the level of a single question over a passage. We tackle this task using three new multimodal language models, as well as a battery of prior models from the literature. We evaluate the models' ability to generalize to new textual items, new participants, and the combination of both, in two different reading regimes, ordinary reading and information seeking. The evaluations suggest that although the task is highly challenging, eye movements contain useful signals for fine-grained prediction of reading comprehension. Code and data will be made publicly available.

Prediction of future movement of stock prices has been a subject matter of many research work. In this work, we propose a hybrid approach for stock price prediction using machine learning and deep learning-based methods. We select the NIFTY 50 index values of the National Stock Exchange of India, over a period of four years, from January 2015 till December 2019. Based on the NIFTY data during the said period, we build various predictive models using machine learning approaches, and then use those models to predict the Close value of NIFTY 50 for the year 2019, with a forecast horizon of one week. For predicting the NIFTY index movement patterns, we use a number of classification methods, while for forecasting the actual Close values of NIFTY index, various regression models are built. We, then, augment our predictive power of the models by building a deep learning-based regression model using Convolutional Neural Network with a walk-forward validation. The CNN model is fine-tuned for its parameters so that the validation loss stabilizes with increasing number of iterations, and the training and validation accuracies converge. We exploit the power of CNN in forecasting the future NIFTY index values using three approaches which differ in number of variables used in forecasting, number of sub-models used in the overall models and, size of the input data for training the models. Extensive results are presented on various metrics for all classification and regression models. The results clearly indicate that CNN-based multivariate forecasting model is the most effective and accurate in predicting the movement of NIFTY index values with a weekly forecast horizon.

Recent advancements in sequence prediction have significantly improved the accuracy of video data interpretation; however, existing models often overlook the potential of attention-based mechanisms for next-frame prediction. This study introduces the Vision Augmentation Prediction Autoencoder with Attention Design (VAPAAD), an innovative approach that integrates attention mechanisms into sequence prediction, enabling nuanced analysis and understanding of temporal dynamics in video sequences. Utilizing the Moving MNIST dataset, we demonstrate VAPAAD's robust performance and superior handling of complex temporal data compared to traditional methods. VAPAAD combines data augmentation, ConvLSTM2D layers, and a custom-built self-attention mechanism to effectively focus on salient features within a sequence, enhancing predictive accuracy and context-aware analysis. This methodology not only adheres to human cognitive processes during video interpretation but also addresses limitations in conventional models, which often struggle with the variability inherent in video sequences. The experimental results confirm that VAPAAD outperforms existing models, especially in integrating attention mechanisms, which significantly improve predictive performance.

Ribosomally synthesized and post-translationally modified peptide (RiPP) biosynthetic enzymes often exhibit promiscuous substrate preferences that cannot be reduced to simple rules. Large language models are promising tools for predicting such peptide fitness landscapes. However, state-of-the-art protein language models are trained on relatively few peptide sequences. A previous study comprehensively profiled the peptide substrate preferences of LazBF (a two-component serine dehydratase) and LazDEF (a three-component azole synthetase) from the lactazole biosynthetic pathway. We demonstrated that masked language modeling of LazBF substrate preferences produced language model embeddings that improved downstream classification models of both LazBF and LazDEF substrates. Similarly, masked language modeling of LazDEF substrate preferences produced embeddings that improved the performance of classification models of both LazBF and LazDEF substrates. Our results suggest that the models learned functional forms that are transferable between distinct enzymatic transformations that act within the same biosynthetic pathway. Our transfer learning method improved performance and data efficiency in data-scarce scenarios. We then fine-tuned models on each data set and showed that the fine-tuned models provided interpretable insight that we anticipate will facilitate the design of substrate libraries that are compatible with desired RiPP biosynthetic pathways.

Traffic prediction is a typical spatio-temporal data mining task and has great significance to the public transportation system. Considering the demand for its grand application, we recognize key factors for an ideal spatio-temporal prediction method: efficient, lightweight, and effective. However, the current deep model-based spatio-temporal prediction solutions generally own intricate architectures with cumbersome optimization, which can hardly meet these expectations. To accomplish the above goals, we propose an intuitive and novel framework, MLPST, a pure multi-layer perceptron architecture for traffic prediction. Specifically, we first capture spatial relationships from both local and global receptive fields. Then, temporal dependencies in different intervals are comprehensively considered. Through compact and swift MLP processing, MLPST can well capture the spatial and temporal dependencies while requiring only linear computational complexity, as well as model parameters that are more than an order of magnitude lower than baselines. Extensive experiments validated the superior effectiveness and efficiency of MLPST against advanced baselines, and among models with optimal accuracy, MLPST achieves the best time and space efficiency.