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)☆89Updated 2 years ago
- PyTorch code for KDD 2023 paper "Pre-training Antibody Language Models for Antigen-Specific Computational Antibody Design"☆51Updated last year
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆40Updated 9 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆67Updated last year
- Code of our IJCAI2021 paper: "Learning Attributed Graph Representation with Communicative Message Passing Transformer"☆40Updated 3 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆32Updated last year
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆41Updated last year
- ☆54Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- SSM-DTA: Breaking the Barriers of Data Scarcity in Drug-Target Affinity Prediction (Briefings in Bioinformatics 2023)☆52Updated last year
- A collection of resources related with Knowledge-augmented Graph Machine Learning for Drug Discovery.☆20Updated 11 months ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- ☆50Updated last year
- Unified 2D and 3D Pre-Training of Molecular Representations☆30Updated 2 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆47Updated 3 years ago
- Exploring Evolution-aware & free protein language models as protein function predictors☆63Updated 8 months ago
- InterpretableDTIP☆20Updated 6 years ago
- ☆22Updated 2 years ago
- Code for 'On Pre-trained Language Models For Antibody'☆33Updated 2 years ago
- Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".☆48Updated 3 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆53Updated last year
- Repo of pharmacophoric constrained heterogeneous-graph-transformer☆17Updated 2 years ago
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆42Updated 2 years ago
- The official implementation of dual-view molecule pre-training.☆41Updated 3 years ago
- ☆40Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆45Updated last year
- ☆129Updated 2 years ago
- Papers about Structure-based Drug Design (SBDD)☆114Updated 6 months ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆40Updated last year
- ☆96Updated last week