相关论文: Elign: Equivariant Diffusion Model Alignment from …

Generating physically realistic 3D molecular structures remains a core challenge in molecular generative modeling. While diffusion models equipped with equivariant neural networks have made progress in capturing molecular geometries, they…

High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…

We introduce Equilibrium Matching (EqM), a generative modeling framework built from an equilibrium dynamics perspective. EqM discards the non-equilibrium, time-conditional dynamics in traditional diffusion and flow-based generative models…

Molecules in equilibrium follow a Boltzmann distribution, making the underlying energy landscape a physically grounded modeling objective. However, such landscapes are difficult to learn from data and, once learned, hard to sample from.…

Density functional theory (DFT) calculations determine the relaxed atomic positions and lattice parameters that minimize the formation energy of a structure. We present an equivariant graph neural network (EGNN) model to predict the outcome…

Despite recent advancement in 3D molecule conformation generation driven by diffusion models, its high computational cost in iterative diffusion/denoising process limits its application. In this paper, an equivariant consistency model…

We present an investigation into diffusion models for molecular generation, with the aim of better understanding how their predictions compare to the results of physics-based calculations. The investigation into these models is driven by…

While electroencephalogram (EEG) has been a crucial tool for monitoring the brain and diagnosing neurological disorders (e.g., epilepsy), learning meaningful representations from raw EEG signals remains challenging due to limited…

Recent methods for molecular generation face a trade-off: they either enforce strict equivariance with costly architectures or relax it to gain scalability and flexibility. We propose a frame-based diffusion paradigm that achieves…

Diffusion model alignment aims to bridge the gap between generated outputs and human preferences by enhancing both semantic consistency with textual prompts and overall visual quality. Existing alignment methods face a challenging…

Latent space Energy-Based Models (EBMs), also known as energy-based priors, have drawn growing interests in generative modeling. Fueled by its flexibility in the formulation and strong modeling power of the latent space, recent works built…

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…

Jet tagging techniques that make use of deep learning show great potential for improving physics analyses at colliders. One such method is the Energy Flow Network (EFN) - a recently introduced neural network architecture that represents…

Diffusion-based large language models (dLLMs) refine token generations through iterative denoising, but answers often stabilize before all steps complete. We propose EDIT (Early Diffusion Inference Termination), an inference-time criterion…

Denoising-based generative models, particularly diffusion and flow matching algorithms, have achieved remarkable success. However, aligning their output distributions with complex downstream objectives, such as human preferences,…

Diffusion models have become prevalent in generative modeling due to their ability to sample from complex distributions. To improve the quality of generated samples and their compliance with user requirements, two commonly used methods are:…

EEG foundation models (EFMs) achieve strong cross-subject and cross-task generalization through large-scale pretraining and downstream fine-tuning. Through empirical analysis, we observe that (i) task-adapted EFMs provide strong decoding…

Generative models have shown strong generation ability while efficient likelihood estimation is less explored. Energy-based models~(EBMs) define a flexible energy function to parameterize unnormalized densities efficiently but are notorious…

Generative models such as denoising diffusion models are quickly advancing their ability to approximate highly complex data distributions. They are also increasingly leveraged in scientific machine learning, where samples from the implied…

This work introduces a diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Our E(3) Equivariant Diffusion Model (EDM) learns to denoise a diffusion process with an equivariant network that jointly…