SteshinSS / lohi_neurips2023Links
Lo-Hi: Practical ML Drug Discovery Benchmark paper
☆11Updated last year
Alternatives and similar repositories for lohi_neurips2023
Users that are interested in lohi_neurips2023 are comparing it to the libraries listed below
Sorting:
- Autoregressive fragment-based diffusion for target-aware ligand design☆31Updated last year
- ☆16Updated 3 years ago
- ☆33Updated last year
- ☆38Updated last year
- Recursion's molecular foundation model☆62Updated 4 months ago
- Atom-in-SMILES tokenizer for SMILES strings.☆40Updated last year
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Updated last year
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Updated 3 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 10 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆70Updated 7 months ago
- ☆18Updated 3 years ago
- ☆28Updated 3 years ago
- ☆24Updated last year
- ☆40Updated 2 years ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆50Updated 4 months ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆12Updated 4 months ago
- ☆21Updated 2 years ago
- ☆27Updated last year
- Structure-based drug design based on Retrieval Augmented Generation☆19Updated last year
- Fragment-based Molecular Expansion☆24Updated last year
- ☆20Updated 3 months ago
- ☆16Updated 3 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆52Updated 2 weeks ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- ☆26Updated 2 years ago
- MiniMol is a 10M-parameters molecular fingerprinting model pre-trained on >3300 biological and quantum tasks☆27Updated 5 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated last week
- Multi-Scale Representation Learning on Proteins (NeurIPS 2021)☆48Updated 2 years ago