Fully automated docking pipeline (can be run in distributed environments)

Agents' Last Exam

Training and prediction scripts for Chemprop models trained on ADMET datasets

High-performance Differentiable Molecular Mechanics Force Field Library

A free open-source package for free energy perturbation calculation

ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.

Modifying Large Language Models for Directed Chemical Space Exploration

Particle-mesh based calculations of long-range interactions in PyTorch

Workflow to clean up and fix structural problems in protein-ligand binding datasets

OpenFF NAGL

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

Inhibitor Mining protocol (iMiner) including Consensus Docking and MD Analysis

Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.

Transfer Learning Library for Domain Adaptation, Task Adaptation, and Domain Generalization

A Python package for manipulating atomistic data of software in computational science