Repository Index

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

Biological foundation modeling from molecular to genome scale

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

• machine-learning
• generative-models
• drug-discovery
• benchmark

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

The repository host gives no description.

This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data

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

MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)

Associated Repository for "Translation between Molecules and Natural Language"

LLM for Drug Editing, ICLR 2024

• chatgpt
• conversation
• drug
• drug-discovery

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

Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).

• deep-reinforcement-learning
• generative-model
• vae
• molecule-generation