molML / s4-for-de-novo-drug-design
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
☆63Updated 5 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
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆106Updated last year
- Pose checks for 3D Structure-based Drug Design methods☆76Updated 2 months ago
- ☆56Updated last year
- A GFlowNet with a chemical synthesis action space.☆40Updated last month
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆90Updated 5 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆76Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆122Updated 5 months ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆81Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆50Updated 2 months ago
- ☆48Updated 2 years ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆47Updated 2 weeks ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆45Updated 3 years ago
- generative model for drug discovery☆58Updated last year
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆86Updated this week
- ☆69Updated 2 years ago
- ALL Molecular ML papers from NeurIPS'24.☆41Updated 2 months ago
- ☆78Updated 10 months ago
- ☆34Updated 11 months ago
- ☆87Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆170Updated 9 months ago
- ☆26Updated 10 months ago
- Baselines models for GuacaMol benchmarks☆137Updated 11 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆42Updated 5 months ago
- An awesome & curated list of docking papers☆90Updated this week
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆46Updated 2 years ago
- Trained caffe models☆85Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated 10 months ago
- Generative modeling of molecular dynamics trajectories☆131Updated 2 months ago
- Language models for drug discovery using torchrl☆75Updated 2 months ago
- Awesome De novo drugs design papers☆85Updated last year