shenwanxiang / ChemBench
MoleculeNet benchmark dataset & MolMapNet dataset
☆62Updated 3 years ago
Alternatives and similar repositories for ChemBench:
Users that are interested in ChemBench are comparing it to the libraries listed below
- ☆37Updated 4 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- ☆30Updated 2 years ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆44Updated 3 years ago
- ☆71Updated 2 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆61Updated 3 weeks ago
- generative model for drug discovery☆59Updated last year
- Molecular vectorization and batch generation☆51Updated 4 years ago
- ☆45Updated 4 years ago
- Implementation of MolSearch paper☆22Updated last year
- ☆38Updated 4 years ago
- pythonic interface to virtual screening software☆86Updated last year
- Reaction SMILES-AA mapping via language modelling☆29Updated 6 months ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆36Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- ☆28Updated 2 years ago
- ☆45Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆30Updated 3 years ago
- ☆44Updated 3 years ago
- a novel DTA predition method using graph neural network☆73Updated last year
- InterpretableDTIP☆20Updated 6 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆63Updated 11 months ago
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆40Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆107Updated last year
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆53Updated 2 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆52Updated last year
- Fusion models for Atomic and molecular STructures (FAST)☆91Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 4 years ago