相关论文: Equivariant Diffusion for Crystal Structure Predic…

Rich data and powerful machine learning models allow us to design drugs for a specific protein target \textit{in silico}. Recently, the inclusion of 3D structures during targeted drug design shows superior performance to other target-free…

Accurately predicting experimentally realizable 3D molecular crystal structures from their 2D chemical graphs is a long-standing open challenge in computational chemistry called crystal structure prediction (CSP). Efficiently solving this…

Recent studies have highlighted the interplay between diffusion models and representation learning. Intermediate representations from diffusion models can be leveraged for downstream visual tasks, while self-supervised vision models can…

In many machine learning tasks it is desirable that a model's prediction transforms in an equivariant way under transformations of its input. Convolutional neural networks (CNNs) implement translational equivariance by construction; for…

Despite the successes of deep learning in computer vision, difficulties persist in recognizing objects that have undergone group-symmetric transformations rarely seen during training$\unicode{x2013}$for example objects seen in unusual…

Crystal structure prediction (CSP) is now increasingly used in the discovery of novel materials with applications in diverse industries. However, despite decades of developments, the problem is far from being solved. With the progress of…

Equivariance is central to graph generative models, as it ensures the model respects the permutation symmetry of graphs. However, strict equivariance can increase computational cost due to added architectural constraints, and can slow down…

We provide a general framework for learning diffusion bridges that transport prior to target distributions. It includes existing diffusion models for generative modeling, but also underdamped versions with degenerate diffusion matrices,…

Near the critical point, Markov Chain Monte Carlo (MCMC) simulations of lattice quantum field theories (LQFT) become increasingly inefficient due to critical slowing down. In this work, we investigate score-based symmetry-preserving…

Crystal property prediction, governed by quantum mechanical principles, is computationally prohibitive to solve exactly for large many-body systems using traditional density functional theory. While machine learning models have emerged as…

Normalizing flows are exact-likelihood generative neural networks which approximately transform samples from a simple prior distribution to samples of the probability distribution of interest. Recent work showed that such generative models…

We present a novel framework to overcome the limitations of equivariant architectures in learning functions with group symmetries. In contrary to equivariant architectures, we use an arbitrary base model such as an MLP or a transformer and…

At the core of self-supervised learning for vision is the idea of learning invariant or equivariant representations with respect to a set of data transformations. This approach, however, introduces strong inductive biases, which can render…

Proteins are complex biomolecules that perform a variety of crucial functions within living organisms. Designing and generating novel proteins can pave the way for many future synthetic biology applications, including drug discovery.…

State-of-the-art deep learning systems often require large amounts of data and computation. For this reason, leveraging known or unknown structure of the data is paramount. Convolutional neural networks (CNNs) are successful examples of…

This paper proposes a method to construct pretext tasks for self-supervised learning on group equivariant neural networks. Group equivariant neural networks are the models whose structure is restricted to commute with the transformations on…

Recently, diffusion models have excelled in image generation tasks and have also been applied to neural language processing (NLP) for controllable text generation. However, the application of diffusion models in a cross-lingual setting is…

Previously, non-autoregressive models were widely perceived as being superior in generation efficiency but inferior in generation quality due to the difficulties of modeling multiple target modalities. To enhance the multi-modality modeling…

We provide an overview of the diffusion model as a method to generate new samples. Generative models have been recently adopted for tasks such as art generation (Stable Diffusion, Dall-E) and text generation (ChatGPT). Diffusion models in…

Crystal structure determination from powder diffraction patterns is a complex challenge in materials science, often requiring extensive expertise and computational resources. This study introduces DiffractGPT, a generative pre-trained…