shenwanxiang / ChemBenchLinks
MoleculeNet benchmark dataset & MolMapNet dataset
☆66Updated 3 years ago
Alternatives and similar repositories for ChemBench
Users that are interested in ChemBench are comparing it to the libraries listed below
Sorting:
- ☆94Updated 3 years ago
- ☆76Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆110Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆72Updated 10 months ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- generative model for drug discovery☆64Updated 2 months ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆58Updated 2 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆92Updated 2 years ago
- ☆52Updated 5 years ago
- a novel DTA predition method using graph neural network☆76Updated 2 years ago
- Database of Interacting Protein Structures (DIPS)☆103Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆143Updated 2 months ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆104Updated last year
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Updated 3 years ago
- ☆28Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- ☆31Updated 3 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Updated 2 years ago
- ☆69Updated 3 years ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆54Updated 3 years ago
- RXN for biochemical reactions☆73Updated 3 years ago
- ☆67Updated 5 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 4 years ago
- Reaction SMILES-AA mapping via language modelling☆29Updated last year
- Baselines models for GuacaMol benchmarks☆145Updated last year
- ☆41Updated 5 years ago