welnet works on GEOM-QM9

A PyTorch library for implementing flow matching algorithms, featuring continuous and discrete flow matching implementations. It includes practical examples for both text and image modalities.

DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.

cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffDock, MACE, Allegro and NEQUIP, based on equivariant neural n…

[ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Products"

Equivariant Steerable CNNs Library for Pytorch https://quva-lab.github.io/escnn/

Generative turbulence model TurbDiff as proposed in "From Zero to Turbulence: Generative Modeling for 3D Flow Simulation", ICLR 2024

Space Group Informed Transformer for Crystalline Materials Generation

code for the paper "DiGress: Discrete Denoising diffusion for graph generation"

List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning

Code for the paper https://arxiv.org/abs/2402.04997

Educational implementation of the Discrete Flow Matching paper

[TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields

Collection of Summer 2025 tech internships!

[GRaM at ICML'24] The Price of Freedom: Exploring Tradeoffs between Expressivity and Computational Efficiency in Equivariant Tensor Products

Fast and accurate spherical harmonics products

Diffusion model based protein-ligand flexible docking method

Collection of Summer 2025 tech internships!

SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.

[ICML 2024 Best Paper] Discrete Diffusion Modeling by Estimating the Ratios of the Data Distribution (https://arxiv.org/abs/2310.16834)

AMReX: Software Framework for Block Structured AMR

Training neural network potentials

Code repository of the paper "Clifford-Steerable Convolutional Neural Networks"

We write your reusable computer vision tools. 💜

Official PyTorch implementation for paper: Diffusion-GAN: Training GANs with Diffusion

A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications

FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)

Light and Optimal Schrödinger Bridge Matching (ICML 2024) official PyTorch implementation

A differentiable PDE solving framework for machine learning