tencent-ailab / DrugOODLinks
OOD Dataset Curator and Benchmark for AI-aided Drug Discovery
☆167Updated 3 years ago
Alternatives and similar repositories for DrugOOD
Users that are interested in DrugOOD are comparing it to the libraries listed below
Sorting:
- Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022)…☆62Updated 2 years ago
- Research repo for AI aided drug discovery, de novo drug development and related topics☆37Updated 3 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆128Updated 2 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆204Updated 3 years ago
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆216Updated 2 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆171Updated 4 years ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆126Updated 2 years ago
- Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".☆51Updated 3 years ago
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆376Updated 5 months ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated last year
- Edge-Augmented Graph Transformer☆80Updated last year
- an efficient distributed PyTorch framework☆153Updated 4 months ago
- We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.☆103Updated 2 years ago
- ☆77Updated 2 years ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆170Updated 2 years ago
- ☆59Updated 4 years ago
- PEER Benchmark, appear at NeurIPS 2022 Dataset and Benchmark Track (https://arxiv.org/abs/2206.02096)☆99Updated 2 years ago
- Chemical-Reaction-Aware Molecule Representation Learning☆81Updated 3 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆147Updated 2 years ago
- ☆171Updated 3 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆164Updated 3 years ago
- ☆96Updated 5 months ago
- Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge☆41Updated 2 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆304Updated 2 years ago
- Graph Neural Networks for Quantum Chemistry☆127Updated 7 years ago
- FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…☆170Updated 2 years ago
- ☆58Updated 3 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆98Updated 2 years ago
- [ICLR 2022] The implementation for the paper "Equivariant Graph Mechanics Networks with Constraints".☆63Updated last year
- The code for GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot Learning☆64Updated last year