Desktop app and API created in public for multi-agent Claude Code orchestration - coordinate local and remote agents through @mentions.

LillyMol Public Code

The pDynamo molecular modeling and simulation program

Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning

Fork of PaiNN for PerovskiteOrderingGCNNs

OpenMM plugin to implement single-decoupling method in alchemical free energy calculations

Best practice document for alchemical free energy calculations going to livecoms journal

Plugin for folding sequences directly in PyMOL

An open-source Python package for generation of SMART probe pockets and calculation of molecular descriptors.

This repository contains the source code of Exploring the Advantages of Quantum Generative Adversarial Networks in Generative Chemistry

The Biochemical Library (BCL) integrates traditional small molecule cheminformatics tools with machine learning-based quantitative structure-activity/property relationship (QSAR/QSPR) modeling. The…

Message Passing Neural Networks for Molecule Property Prediction

Machine Learning model for molecular micro-pKa prediction

Solvation Structure and Thermodynamic Mapping