Daily Papers

Diffusion models suffer from slow sample generation at inference time. Therefore, developing a principled framework for fast deterministic/stochastic sampling for a broader class of diffusion models is a promising direction. We propose two complementary frameworks for accelerating sample generation in pre-trained models: Conjugate Integrators and Splitting Integrators. Conjugate integrators generalize DDIM, mapping the reverse diffusion dynamics to a more amenable space for sampling. In contrast, splitting-based integrators, commonly used in molecular dynamics, reduce the numerical simulation error by cleverly alternating between numerical updates involving the data and auxiliary variables. After extensively studying these methods empirically and theoretically, we present a hybrid method that leads to the best-reported performance for diffusion models in augmented spaces. Applied to Phase Space Langevin Diffusion [Pandey & Mandt, 2023] on CIFAR-10, our deterministic and stochastic samplers achieve FID scores of 2.11 and 2.36 in only 100 network function evaluations (NFE) as compared to 2.57 and 2.63 for the best-performing baselines, respectively. Our code and model checkpoints will be made publicly available at https://github.com/mandt-lab/PSLD.

We present a new class of fast polylog-linear algorithms based on the theory of structured matrices (in particular low displacement rank) for integrating tensor fields defined on weighted trees. Several applications of the resulting fast tree-field integrators (FTFIs) are presented, including (a) approximation of graph metrics with tree metrics, (b) graph classification, (c) modeling on meshes, and finally (d) Topological Transformers (TTs) (Choromanski et al., 2022) for images. For Topological Transformers, we propose new relative position encoding (RPE) masking mechanisms with as few as three extra learnable parameters per Transformer layer, leading to 1.0-1.5%+ accuracy gains. Importantly, most of FTFIs are exact methods, thus numerically equivalent to their brute-force counterparts. When applied to graphs with thousands of nodes, those exact algorithms provide 5.7-13x speedups. We also provide an extensive theoretical analysis of our methods.

We present two new classes of algorithms for efficient field integration on graphs encoding point clouds. The first class, SeparatorFactorization(SF), leverages the bounded genus of point cloud mesh graphs, while the second class, RFDiffusion(RFD), uses popular epsilon-nearest-neighbor graph representations for point clouds. Both can be viewed as providing the functionality of Fast Multipole Methods (FMMs), which have had a tremendous impact on efficient integration, but for non-Euclidean spaces. We focus on geometries induced by distributions of walk lengths between points (e.g., shortest-path distance). We provide an extensive theoretical analysis of our algorithms, obtaining new results in structural graph theory as a byproduct. We also perform exhaustive empirical evaluation, including on-surface interpolation for rigid and deformable objects (particularly for mesh-dynamics modeling), Wasserstein distance computations for point clouds, and the Gromov-Wasserstein variant.

Diffusion models are powerful generative models that simulate the reverse of diffusion processes using score functions to synthesize data from noise. The sampling process of diffusion models can be interpreted as solving the reverse stochastic differential equation (SDE) or the ordinary differential equation (ODE) of the diffusion process, which often requires up to thousands of discretization steps to generate a single image. This has sparked a great interest in developing efficient integration techniques for reverse-S/ODEs. Here, we propose an orthogonal approach to accelerating score-based sampling: Denoising MCMC (DMCMC). DMCMC first uses MCMC to produce samples in the product space of data and variance (or diffusion time). Then, a reverse-S/ODE integrator is used to denoise the MCMC samples. Since MCMC traverses close to the data manifold, the computation cost of producing a clean sample for DMCMC is much less than that of producing a clean sample from noise. To verify the proposed concept, we show that Denoising Langevin Gibbs (DLG), an instance of DMCMC, successfully accelerates all six reverse-S/ODE integrators considered in this work on the tasks of CIFAR10 and CelebA-HQ-256 image generation. Notably, combined with integrators of Karras et al. (2022) and pre-trained score models of Song et al. (2021b), DLG achieves SOTA results. In the limited number of score function evaluation (NFE) settings on CIFAR10, we have 3.86 FID with approx 10 NFE and 2.63 FID with approx 20 NFE. On CelebA-HQ-256, we have 6.99 FID with approx 160 NFE, which beats the current best record of Kim et al. (2022) among score-based models, 7.16 FID with 4000 NFE. Code: https://github.com/1202kbs/DMCMC

Many problems in astrophysics cover multiple orders of magnitude in spatial and temporal scales. While simulating systems that experience rapid changes in these conditions, it is essential to adapt the (time-) step size to capture the behavior of the system during those rapid changes and use a less accurate time step at other, less demanding, moments. We encounter three problems with traditional methods. Firstly, making such changes requires expert knowledge of the astrophysics as well as of the details of the numerical implementation. Secondly, some parameters that determine the time-step size are fixed throughout the simulation, which means that they do not adapt to the rapidly changing conditions of the problem. Lastly, we would like the choice of time-step size to balance accuracy and computation effort. We address these challenges with Reinforcement Learning by training it to select the time-step size dynamically. We use the integration of a system of three equal-mass bodies that move due to their mutual gravity as an example of its application. With our method, the selected integration parameter adapts to the specific requirements of the problem, both in terms of computation time and accuracy while eliminating the expert knowledge needed to set up these simulations. Our method produces results competitive to existing methods and improve the results found with the most commonly-used values of time-step parameter. This method can be applied to other integrators without further retraining. We show that this extrapolation works for variable time-step integrators but does not perform to the desired accuracy for fixed time-step integrators.

Implicit Neural Spatial Representation (INSR) has emerged as an effective representation of spatially-dependent vector fields. This work explores solving time-dependent PDEs with INSR. Classical PDE solvers introduce both temporal and spatial discretizations. Common spatial discretizations include meshes and meshless point clouds, where each degree-of-freedom corresponds to a location in space. While these explicit spatial correspondences are intuitive to model and understand, these representations are not necessarily optimal for accuracy, memory usage, or adaptivity. Keeping the classical temporal discretization unchanged (e.g., explicit/implicit Euler), we explore INSR as an alternative spatial discretization, where spatial information is implicitly stored in the neural network weights. The network weights then evolve over time via time integration. Our approach does not require any training data generated by existing solvers because our approach is the solver itself. We validate our approach on various PDEs with examples involving large elastic deformations, turbulent fluids, and multi-scale phenomena. While slower to compute than traditional representations, our approach exhibits higher accuracy and lower memory consumption. Whereas classical solvers can dynamically adapt their spatial representation only by resorting to complex remeshing algorithms, our INSR approach is intrinsically adaptive. By tapping into the rich literature of classic time integrators, e.g., operator-splitting schemes, our method enables challenging simulations in contact mechanics and turbulent flows where previous neural-physics approaches struggle. Videos and codes are available on the project page: http://www.cs.columbia.edu/cg/INSR-PDE/

The growing body of research shows how to replace classical partial differential equation (PDE) integrators with neural networks. The popular strategy is to generate the input-output pairs with a PDE solver, train the neural network in the regression setting, and use the trained model as a cheap surrogate for the solver. The bottleneck in this scheme is the number of expensive queries of a PDE solver needed to generate the dataset. To alleviate the problem, we propose a computationally cheap augmentation strategy based on general covariance and simple random coordinate transformations. Our approach relies on the fact that physical laws are independent of the coordinate choice, so the change in the coordinate system preserves the type of a parametric PDE and only changes PDE's data (e.g., initial conditions, diffusion coefficient). For tried neural networks and partial differential equations, proposed augmentation improves test error by 23% on average. The worst observed result is a 17% increase in test error for multilayer perceptron, and the best case is a 80% decrease for dilated residual network.

The rapid advancement and deployment of AI systems have created an urgent need for standard safety-evaluation frameworks. This paper introduces AILuminate v1.0, the first comprehensive industry-standard benchmark for assessing AI-product risk and reliability. Its development employed an open process that included participants from multiple fields. The benchmark evaluates an AI system's resistance to prompts designed to elicit dangerous, illegal, or undesirable behavior in 12 hazard categories, including violent crimes, nonviolent crimes, sex-related crimes, child sexual exploitation, indiscriminate weapons, suicide and self-harm, intellectual property, privacy, defamation, hate, sexual content, and specialized advice (election, financial, health, legal). Our method incorporates a complete assessment standard, extensive prompt datasets, a novel evaluation framework, a grading and reporting system, and the technical as well as organizational infrastructure for long-term support and evolution. In particular, the benchmark employs an understandable five-tier grading scale (Poor to Excellent) and incorporates an innovative entropy-based system-response evaluation. In addition to unveiling the benchmark, this report also identifies limitations of our method and of building safety benchmarks generally, including evaluator uncertainty and the constraints of single-turn interactions. This work represents a crucial step toward establishing global standards for AI risk and reliability evaluation while acknowledging the need for continued development in areas such as multiturn interactions, multimodal understanding, coverage of additional languages, and emerging hazard categories. Our findings provide valuable insights for model developers, system integrators, and policymakers working to promote safer AI deployment.

Computing the numerical solution to high-dimensional tensor differential equations can lead to prohibitive computational costs and memory requirements. To reduce the memory and computational footprint, dynamical low-rank approximation (DLRA) has proven to be a promising approach. DLRA represents the solution as a low-rank tensor factorization and evolves the resulting low-rank factors in time. A central challenge in DLRA is to find time integration schemes that are robust to the arising small singular values. A robust parallel basis update & Galerkin integrator, which simultaneously evolves all low-rank factors, has recently been derived for matrix differential equations. This work extends the parallel low-rank matrix integrator to Tucker tensors and general tree tensor networks, yielding an algorithm in which all bases and connecting tensors are evolved in parallel over a time step. We formulate the algorithm, provide a robust error bound, and demonstrate the efficiency of the new integrators for problems in quantum many-body physics, uncertainty quantification, and radiative transfer.

The optimization of the latents and parameters of diffusion models with respect to some differentiable metric defined on the output of the model is a challenging and complex problem. The sampling for diffusion models is done by solving either the probability flow ODE or diffusion SDE wherein a neural network approximates the score function allowing a numerical ODE/SDE solver to be used. However, naive backpropagation techniques are memory intensive, requiring the storage of all intermediate states, and face additional complexity in handling the injected noise from the diffusion term of the diffusion SDE. We propose a novel family of bespoke ODE solvers to the continuous adjoint equations for diffusion models, which we call AdjointDEIS. We exploit the unique construction of diffusion SDEs to further simplify the formulation of the continuous adjoint equations using exponential integrators. Moreover, we provide convergence order guarantees for our bespoke solvers. Significantly, we show that continuous adjoint equations for diffusion SDEs actually simplify to a simple ODE. Lastly, we demonstrate the effectiveness of AdjointDEIS for guided generation with an adversarial attack in the form of the face morphing problem. Our code will be released on our project page https://zblasingame.github.io/AdjointDEIS/

Machine Learning, particularly Generative Adversarial Networks (GANs), has revolutionised Super Resolution (SR). However, generated images often lack physical meaningfulness, which is essential for scientific applications. Our approach, PC-SRGAN, enhances image resolution while ensuring physical consistency for interpretable simulations. PC-SRGAN significantly improves both the Peak Signal-to-Noise Ratio and the Structural Similarity Index Measure compared to conventional methods, even with limited training data (e.g., only 13% of training data required for SRGAN). Beyond SR, PC-SRGAN augments physically meaningful machine learning, incorporating numerically justified time integrators and advanced quality metrics. These advancements promise reliable and causal machine-learning models in scientific domains. A significant advantage of PC-SRGAN over conventional SR techniques is its physical consistency, which makes it a viable surrogate model for time-dependent problems. PC-SRGAN advances scientific machine learning, offering improved accuracy and efficiency for image processing, enhanced process understanding, and broader applications to scientific research. We publicly release the complete source code at https://github.com/hasan-rakibul/PC-SRGAN.