Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
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Public development project of the LAMMPS MD software package
- molecular-dynamics
- lammps
- simulation
- kokkos
Message Passing Neural Networks for Molecule Property Prediction
- machine-learning
- chemistry
- neural-networks
- drug-discovery
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
- drug-repurposing
- deep-learning
- drug-target-interactions
- toolkit
Official Repository for the Uni-Mol Series Methods
- molecular-modeling
- pre-trained-model
- pretraining
- deep-learning
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
- ai-for-science
- diffusion-models
- drug-design
- equivariant-networks
Source code for "DeepDTA: deep drug-target binding affinity prediction"
- protein-ligand-interactions
- convolutional-neural-networks
GraphDTA: Predicting drug-target binding affinity with graph neural networks
Wrapper for RDKit's RunReactants to improve stereochemistry handling
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
- quantum-mechanics
- materials-informatics
- data-science
- machine-learning
LLM for Drug Editing, ICLR 2024
- chatgpt
- conversation
- drug
- drug-discovery
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
- benchmark
- bioinformatics
- cheminformatics
- computational-chemistry
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).
- deep-reinforcement-learning
- generative-model
- vae
- molecule-generation