Public development project of the LAMMPS MD software package
- molecular-dynamics
- lammps
- simulation
- kokkos
Repository Index
73,362 visible repositories in the index
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A deep learning package for many-body potential energy representation and molecular dynamics
- deep-learning
- molecular-dynamics
- deepmd
- lammps
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
The Chemistry Development Kit
- code4lib
- chemistry
- java
- cheminformatics
Benchmarks for generative chemistry
Deep Reinforcement Learning for de-novo Drug Design
- deeplearning
- reinforcement-learning
- cheminformatics
- molecular-modeling
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
Chemical 2D structure editor application/applet based on the Chemistry Development Kit
- blueobelisk
- java
- chemistry
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
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