shenwanxiang / ChemBenchLinks
MoleculeNet benchmark dataset & MolMapNet dataset
☆63Updated 3 years ago
Alternatives and similar repositories for ChemBench
Users that are interested in ChemBench are comparing it to the libraries listed below
Sorting:
- ☆76Updated 3 years ago
- ☆93Updated 2 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆70Updated 8 months ago
- ☆28Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆109Updated 2 years ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- ☆31Updated 3 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Updated 3 years ago
- ☆39Updated 5 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- ☆51Updated 5 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆57Updated 2 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆92Updated 2 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Updated 3 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- a novel DTA predition method using graph neural network☆76Updated 2 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Updated 2 years ago
- Reaction SMILES-AA mapping via language modelling☆29Updated last year
- generative model for drug discovery☆64Updated 3 weeks ago
- ☆69Updated 3 years ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆51Updated 3 years ago
- Database of Interacting Protein Structures (DIPS)☆102Updated last year
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆143Updated 3 weeks ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆81Updated 5 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago