相关论文: Equivariant Diffusion for Crystal Structure Predic…

Equivariant diffusion policies (EDPs) combine the generative expressivity of diffusion models with the strong generalization and sample efficiency afforded by geometric symmetries. While steering these policies with reinforcement learning…

We present the group equivariant conditional neural process (EquivCNP), a meta-learning method with permutation invariance in a data set as in conventional conditional neural processes (CNPs), and it also has transformation equivariance in…

Convolutional networks are successful, but they have recently been outperformed by new neural networks that are equivariant under rotations and translations. These new networks work better because they do not struggle with learning each…

Learning generative models for graph-structured data is challenging because graphs are discrete, combinatorial, and the underlying data distribution is invariant to the ordering of nodes. However, most of the existing generative models for…

Generative models hold the promise of significantly expediting the materials design process when compared to traditional human-guided or rule-based methodologies. However, effectively generating high-quality periodic structures of materials…

High-pressure crystal structure prediction (CSP) underpins advances in condensed matter physics, planetary science, and materials discovery. Yet, most large atomistic models are trained on near-ambient, equilibrium data, leading to degraded…

Graph diffusion models, dominant in graph generative modeling, remain underexplored for graph-to-graph translation tasks like chemical reaction prediction. We demonstrate that standard permutation equivariant denoisers face fundamental…

Motivated by objects such as electric fields or fluid streams, we study the problem of learning stochastic fields, i.e. stochastic processes whose samples are fields like those occurring in physics and engineering. Considering general…

The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…

The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…

Deep learning-based generative models have emerged as powerful tools for modeling complex data distributions and generating high-fidelity samples, offering a transformative approach to efficiently explore the configuration space of…

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…

Machine learning, deep learning, has been accelerating computational physics, which has been used to simulate systems on a lattice. Equivariance is essential to simulate a physical system because it imposes a strong induction bias for the…

Recent work has shown diffusion models are an effective approach to learning the multimodal distributions arising from demonstration data in behavior cloning. However, a drawback of this approach is the need to learn a denoising function,…

We introduce a simple permutation equivariant layer for deep learning with set structure.This type of layer, obtained by parameter-sharing, has a simple implementation and linear-time complexity in the size of each set. We use deep…

In many real-world applications of regression, conditional probability estimation, and uncertainty quantification, exploiting symmetries rooted in physics or geometry can dramatically improve generalization and sample efficiency. While…

We introduce Equivariant Neural Diffusion (END), a novel diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Compared to current state-of-the-art equivariant diffusion models, the key innovation…

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 focus on the problem of efficient sampling and learning of probability densities by incorporating symmetries in probabilistic models. We first introduce Equivariant Stein Variational Gradient Descent algorithm -- an equivariant sampling…

Generative models for crystalline materials often rely on equivariant graph neural networks, which capture geometric structure well but are costly to train and slow to sample. We present Crystalite, a lightweight diffusion Transformer for…