yataobian / awesome-DrugAILinks
Research repo for AI aided drug discovery, de novo drug development and related topics
☆36Updated 3 years ago
Alternatives and similar repositories for awesome-DrugAI
Users that are interested in awesome-DrugAI are comparing it to the libraries listed below
Sorting:
- PEER Benchmark, appear at NeurIPS 2022 Dataset and Benchmark Track (https://arxiv.org/abs/2206.02096)☆92Updated 2 years ago
- Code of our IJCAI2021 paper: "Learning Attributed Graph Representation with Communicative Message Passing Transformer"☆40Updated 3 years ago
- Unified 2D and 3D Pre-Training of Molecular Representations☆30Updated 3 years ago
- PyTorch code for KDD 2023 paper "Pre-training Antibody Language Models for Antigen-Specific Computational Antibody Design"☆53Updated last year
- A curated list of papers related to molecular diffusion models.☆51Updated 2 months ago
- OOD Dataset Curator and Benchmark for AI-aided Drug Discovery☆162Updated 2 years ago
- SSM-DTA: Breaking the Barriers of Data Scarcity in Drug-Target Affinity Prediction (Briefings in Bioinformatics 2023)☆52Updated last year
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆40Updated 11 months ago
- Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".☆49Updated 3 years ago
- [NeurIPS 2023] "Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules"☆38Updated last year
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆122Updated last year
- Exploring Evolution-aware & free protein language models as protein function predictors☆63Updated 10 months ago
- Chemical-Reaction-Aware Molecule Representation Learning☆79Updated 3 years ago
- [ICLR 2022] OntoProtein: Protein Pretraining With Gene Ontology Embedding☆149Updated 4 months ago
- Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".☆127Updated last year
- ☆76Updated last year
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated 10 months ago
- We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.☆102Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- ☆88Updated 2 years ago
- Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge☆41Updated last year
- Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022)…☆61Updated 2 years ago
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆42Updated 2 years ago
- Must-read papers on NLP for science.☆58Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Active learning☆28Updated 4 years ago
- Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language☆98Updated 10 months ago
- ☆96Updated last month
- [ICML 2023] FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning☆21Updated 9 months ago
- Structured Multi-task Learning for Molecular Property Prediction, AISTATS'22 (https://proceedings.mlr.press/v151/liu22e.html)☆13Updated 3 years ago