molML / s4-for-de-novo-drug-design
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
☆55Updated 3 months ago
Related projects ⓘ
Alternatives and complementary repositories for s4-for-de-novo-drug-design
- Pose checks for 3D Structure-based Drug Design methods☆73Updated 2 weeks ago
- A GFlowNet with a chemical synthesis action space.☆34Updated this week
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆88Updated 3 months ago
- generative model for drug discovery☆58Updated last year
- ☆77Updated 8 months ago
- ☆52Updated last year
- ☆66Updated last year
- ☆26Updated 8 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆103Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆44Updated 3 weeks ago
- ☆75Updated last month
- Baselines models for GuacaMol benchmarks☆135Updated 9 months ago
- ☆11Updated 7 months ago
- ☆31Updated 9 months ago
- ☆48Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆87Updated last year
- A list of manuscripts/tools using diffusion on biological enttieis☆96Updated last year
- ☆84Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆46Updated 2 weeks ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆121Updated 3 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆56Updated 9 months ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆75Updated 11 months ago
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆47Updated last month
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆73Updated last year
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆54Updated this week
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆26Updated last year
- This repository implements Gibbs sampling with Graph-based Smoothing☆36Updated 5 months ago
- Protein Design with Guided Discrete Diffusion☆116Updated 9 months ago
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)☆65Updated 8 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆40Updated 3 months ago