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:
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆23Updated 3 years ago
- ☆16Updated 3 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆19Updated 9 months ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated last year
- Recursion's molecular foundation model☆57Updated 3 months ago
- ☆39Updated 4 years ago
- ☆18Updated 3 years ago
- A simple molecule fragmentation method.☆36Updated last year
- ☆50Updated last month
- Atom-in-SMILES tokenizer for SMILES strings.☆39Updated last year
- ☆51Updated 7 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆32Updated 4 years ago
- ☆20Updated 2 years ago
- Fragment-based Molecular Expansion☆20Updated last year
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- Multi-Scale Representation Learning on Proteins (NeurIPS 2021)☆48Updated 2 years ago
- ☆31Updated last year
- ☆32Updated 2 years ago
- Code for memory-assisted reinforcement learning☆23Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆42Updated 10 months ago
- ☆37Updated last year
- ☆38Updated 3 months ago
- ☆26Updated last year
- ☆28Updated 3 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆27Updated last month
- Interface-aware molecular generative framework for protein-protein interaction modulators☆15Updated 8 months ago
- ☆25Updated 2 years ago