0 "drug-discovery" Awesome Lists
best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
ai4science atomistic-machine-learning awesome-list best-of-list computational-chemistry computational-materials-science condensed-matter density-functional-theory drug-discovery electronic-structure
557 stars
48 forks
366 projects
Last updated: 07 Oct 2025
awesome-pretrain-on-molecules
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
awesome chemical-language-models computational-chemistry drug-discovery drug-discovery-and-development finetuning gnns graph-representation-learning molecular-representation-learning molecule
533 stars
59 forks
242 projects
Last updated: 18 Sep 2025
awesome-small-molecule-ml
A curated list of resources for machine learning for small-molecule drug discovery
awesome awesome-list bioinformatics cheminformatics drug-discovery machine-learning
227 stars
28 forks
109 projects
Last updated: 03 Sep 2025
awesome-computational-biology
Awesome list of computational biology.
awesome awesome-list computational-biology drug-discovery drug-repurposing machine-learning
101 stars
5 forks
83 projects
Last updated: 22 Oct 2025
awesome-drug-discovery
A collection of drug discovery, classification and representation learning papers with deep learning.
deep-learning drug-discovery recommender-system
43 stars
11 forks
104 projects
Last updated: 30 Oct 2025
awesome-AI4Drug-papers
A collection of AI for Drug Design related papers and corresponding code sources (in progress).
awesome awesome-list drug-discovery molecule protein
15 stars
2 forks
41 projects
Last updated: 28 Apr 2025
awesome-molecular-modeling-and-drug-discovery
A curated list of awesome Molecular Modeling And Drug Discovery 🔥
alphafold alphafold2 bioinformatics drug-discovery molecular-docking molecular-evolution molecular-generation molecular-modeling protein-engineering protein-sequence
11 stars
0 forks
58 projects
Last updated: 07 Feb 2025
ontosight
Your AI Research Assistant
ai ant-design antd awesome-list chatbot drug-discovery drug-repurposing knowledge-graph llm molecular-biology
1 stars
0 forks
45 projects
Last updated: 24 Jan 2025