molML / s4-for-de-novo-drug-designLinks
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
☆78Updated 10 months ago
Alternatives and similar repositories for s4-for-de-novo-drug-design
Users that are interested in s4-for-de-novo-drug-design are comparing it to the libraries listed below
Sorting:
- A GFlowNet with a chemical synthesis action space.☆53Updated 4 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- ☆60Updated last year
- ☆41Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆127Updated 9 months ago
- Pose checks for 3D Structure-based Drug Design methods☆81Updated 7 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆87Updated 2 months ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆98Updated 10 months ago
- ☆73Updated 2 years ago
- ☆55Updated 2 years ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆107Updated this week
- ☆89Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆87Updated last year
- Predicting Organic Reactivity with LocalTransform☆46Updated 2 months ago
- pythonic interface to virtual screening software☆87Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆81Updated 4 months ago
- ☆79Updated last year
- Official repository for MolCRAFT series☆89Updated last week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆179Updated 10 months ago
- generative model for drug discovery☆59Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 7 months ago
- ☆45Updated 4 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆66Updated last month
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆183Updated 3 months ago
- The official repository of Uni-pKa☆60Updated 2 months ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆64Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆186Updated 2 weeks ago
- Official implementation of pre-training via denoising for TorchMD-NET☆91Updated 2 years ago