zhongpc

atomistic-simulation-tutorial

Atomistic simulation hands on tutorial on Matlantis

ChatDrug

LLM for Drug Editing, ICLR 2024

Catalyst.jl

Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software.

hoomd-blue

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

MOFFUSION

Multi-modal conditioning diffusion model for MOFs generation

HiPRGen

care

Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the fast estimation of the network energy profile with GAME-Net-UQ, an uncertainty quantification-based DFT-trained graph neural network.

GeoLDM

Geometric Latent Diffusion Models for 3D Molecule Generation

coeffnet

Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.

alchemical-mlip

Alchemical machine learning interatomic potentials

bamboo

BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simulations.

pymatviz

A toolkit for visualizations in materials informatics.

GraphKAN-Graph-Kolmogorov-Arnold-Networks

quests

Quick Uncertainty and Entropy via STructural Similarity

efficient-kan

An efficient pure-PyTorch implementation of Kolmogorov-Arnold Network (KAN).

FourierKAN

pyEQL

A Python library for solution chemistry

pykan

Kolmogorov Arnold Networks

pyscf

Python module for quantum chemistry

kMCpy

Gaunt-Tensor-Product

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

CASMcode

First-principles statistical mechanical software for the study of multi-component crystalline solids

openmm-torch

OpenMM plugin to define forces with neural networks

diffusion-conformer

Diffusion-based molecule conformer generation

allegro

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

Graph-U-Nets

Pytorch implementation of Graph U-Nets (ICML19)

cace

jax-fem

Differentiable Finite Element Method with JAX

denoising-diffusion-pytorch

Implementation of Denoising Diffusion Probabilistic Model in Pytorch

AI2BMD

AI-powered ab initio biomolecular dynamics simulation