Related papers: Rao-Blackwell Gradient Estimators for Equivariant …

We wish to compute the gradient of an expectation over a finite or countably infinite sample space having $K \leq \infty$ categories. When $K$ is indeed infinite, or finite but very large, the relevant summation is intractable. Accordingly,…

Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…

The Rao-Blackwell theorem is utilized to analyze and improve the scalability of inference in large probabilistic models that exhibit symmetries. A novel marginal density estimator is introduced and shown both analytically and empirically to…

Molecular conformation generation plays key roles in computational drug design. Recently developed deep learning methods, particularly diffusion models have reached competitive performance over traditional cheminformatical approaches.…

Machine learning models involving discrete latent variables require gradient estimators to facilitate backpropagation in a computationally efficient manner. The most recent addition to the Straight-Through family of estimators, ReinMax, can…

Protein inverse folding, the design of an amino acid sequence based on a target protein structure, is a fundamental problem of computational protein engineering. Existing methods either generate sequences without leveraging external…

Distributionally robust optimization (DRO) problems are increasingly seen as a viable method to train machine learning models for improved model generalization. These min-max formulations, however, are more difficult to solve. We therefore…

Diffusion has shown great success in improving accuracy of unsupervised image retrieval systems by utilizing high-order structures of image manifold. However, existing diffusion methods suffer from three major limitations: 1) they usually…

We propose SymDiff, a method for constructing equivariant diffusion models using the framework of stochastic symmetrisation. SymDiff resembles a learned data augmentation that is deployed at sampling time, and is lightweight,…

Diffusion models (DMs) excel in image generation but suffer from slow inference and training-inference discrepancies. Although gradient-based solvers for DMs accelerate denoising inference, they often lack theoretical foundations in…

The probabilistic diffusion model (DM), generating content by inferencing through a recursive chain structure, has emerged as a powerful framework for visual generation. After pre-training on enormous data, the model needs to be properly…

Reinforcement Learning with Verifiable Rewards (RLVR) has proven effective for Large Language Model (LLM) reasoning, yet current methods face key challenges in resource allocation and policy optimization dynamics: (i) uniform rollout…

Recovering high-dimensional statistical structure from limited measurements is a fundamental challenge in hyperspectral imaging, where capturing full-resolution data is often infeasible due to sensor, bandwidth, or acquisition constraints.…

The state-of-the-art methods for estimating high-dimensional covariance matrices all shrink the eigenvalues of the sample covariance matrix towards a data-insensitive shrinkage target. The underlying shrinkage transformation is either…

Equivariant diffusion models have achieved impressive performance in 3D molecule generation. These models incorporate Euclidean symmetries of 3D molecules by utilizing an SE(3)-equivariant denoising network. However, specialized equivariant…

Using diffusion models to solve inverse problems is a growing field of research. Current methods assume the degradation to be known and provide impressive results in terms of restoration quality and diversity. In this work, we leverage the…

Reinforcement learning has been widely applied to diffusion and flow models for visual tasks such as text-to-image generation. However, these tasks remain challenging because diffusion models have intractable likelihoods, which creates a…

Diffusion models excel at modeling complex and multimodal trajectory distributions for decision-making and control. Reward-gradient guided denoising has been recently proposed to generate trajectories that maximize both a differentiable…

Predicting molecular conformations from molecular graphs is a fundamental problem in cheminformatics and drug discovery. Recently, significant progress has been achieved with machine learning approaches, especially with deep generative…

Diffusion-based generative models have reformed generative AI, and also enabled new capabilities in the science domain, e.g., fast generation of 3D structures of molecules. In such tasks, there is often a symmetry in the system, identifying…