Software & Data

Open-source tools and datasets from our research in machine learning, computational chemistry, and molecular simulations. All projects are freely available on GitHub.

Software

9 projects

AIMNet2

Neural network potential calculator for fast molecular simulations with quantum-level accuracy

155 Python

TorchANI

PyTorch implementation of ANI neural network potentials for molecular dynamics

450 Python

Auto3D

Automatic generation of low-energy 3D molecular conformers from SMILES or SDF

182 Python

ReLeaSE

Reinforcement Learning for Structural Evolution - generative molecular design

280 Python

aimnetcentral

Fast ML interatomic potential server for molecular dynamics simulations

46 Python

AIQM

Artificial Intelligence Quantum Mechanical methods for accurate molecular modeling

85 Python

RSE_Atlas

Reaction Space Explorer - atlas of chemical reaction space for synthesis planning

24 Python

LoQI

Low-cost Quantum Inspired molecular representations for machine learning

18 Python

pKa-ANI

Accurate prediction of aqueous pKa values using ANI neural network potentials

32 Python

Datasets

3 datasets

ANI-1 Dataset

20 million DFT calculations for small organic molecules (H, C, N, O)

~5 GB HDF5

ANI-1x Dataset

5 million DFT calculations with extended chemical diversity

~2 GB HDF5

COMP6 Benchmark

Comprehensive benchmark for neural network potentials - 6 diverse test sets

~500 MB XYZ

Contributing: We welcome contributions to all our open-source projects. Please check each repository for contribution guidelines and open issues.