OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.

Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…

A Text-guided Protein Design Framework, Nat Mach Intell 2025

Large Language Models Material Miner

[NeurIPS 2024 Best Paper][GPT beats diffusion🔥] [scaling laws in visual generation📈] Official impl. of "Visual Autoregressive Modeling: Scalable Image Generation via Next-Scale Prediction". An *ult…

[NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential

Group Equivariant Convolutional Neural Networks

A molecular simulation package integrating MLFFs in MOFs for DAC

This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crystals.

MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

An open-source Python package for creating fast and accurate interatomic potentials.

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)

Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside …

Generate a comprehensive review from an arXiv paper, then turn it into a blog post. This project powers the website below for the HuggingFace's Daily Papers (https://huggingface.co/papers).

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

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…

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

A text-guided diffusion model for crystal structure generation

Collection of Tutorials on Machine Learning Interatomic Potentials

ab initio Transmission Electron Microscopy

Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics

A list of paper templates in the area of machine learning.

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

A Python package to perform a chemical motif characterization of short-range order.

A collection of QM data for training potential functions

ORB forcefield models from Orbital Materials

Build neural networks for machine learning force fields with JAX