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abt-mpnn

An atom-bond transformer-based message passing neural network for molecular property prediction.

ai_drug_discovery

aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO

aimnetnse

AIMNet-NSE model

alebrew

Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".

allegro

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

ase_ani

ANI-1 neural net potential with python interface (ASE)

atom-based_uncertainty_model

auto-gpt

An experimental open-source attempt to make GPT-4 fully autonomous.

bayesian_optimization_material_design

Accelerated Design of Layered Materials with Bayesian Optimization

blog

catchemi

Implement the expressions for combining the Newns-Anderson model with the Hammer-Norskov for the orthogonalisation term

chem-prop-pred

Repository for predicting conductivities through Arrhenious parameters for polymer electrolytes.

chemcrow-public

Chemcrow

chemgan-challenge

Code for the paper: ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.

chemprop_solvation

chemprop_transfer

This package provides tools for transfer learning with chemprop

cheto

CheTo - Chemical Topic Modeling

cobol

Chemistry Oriented Bayesian Optimization Library

cp2k_editor

CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input file used in CP2K.

data-science

:bar_chart: Path to a free self-taught education in Data Science!

data_efficient_grammar

[ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

ding

Deep learning enabled for INorganic material Generator (https://doi.org/10.1039/D0CP03508D)

dionysus

For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets

drugood

OOD Dataset Curator and Benchmark for AI-aided Drug Discovery

electrolyte-design

Workflow tools for electrolyte design project

equiformer

[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

flowmo

Library for training Gaussian Processes on Molecules

foyer

A package for atom-typing as well as applying and disseminating forcefields