SteshinSS / lohi_neurips2023Links
Lo-Hi: Practical ML Drug Discovery Benchmark paper
☆12Updated 2 years ago
Alternatives and similar repositories for lohi_neurips2023
Users that are interested in lohi_neurips2023 are comparing it to the libraries listed below
Sorting:
- ☆17Updated 3 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆32Updated last year
- Multi-Scale Representation Learning on Proteins (NeurIPS 2021)☆49Updated 2 years ago
- MiniMol is a 10M-parameters molecular fingerprinting model pre-trained on >3300 biological and quantum tasks☆33Updated 7 months ago
- Recursion's molecular foundation model☆64Updated 6 months ago
- 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 last year
- Atom-in-SMILES tokenizer for SMILES strings.☆42Updated last year
- ☆22Updated 2 years ago
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆25Updated 8 months ago
- Code for memory-assisted reinforcement learning☆23Updated 5 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- ☆41Updated 5 years ago
- ☆70Updated 11 months ago
- Structure-based drug design based on Retrieval Augmented Generation☆24Updated last month
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆45Updated last year
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Updated 2 years ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- ☆39Updated 2 years ago
- Fragment-based Molecular Expansion☆27Updated last year
- ☆34Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆32Updated 4 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Updated last year
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆20Updated 2 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated 2 years ago
- ☆28Updated 3 years ago
- Mol-Opt: a toolbox for molecular design☆23Updated last year
- ☆26Updated 3 years ago
- ☆31Updated last year