awesome-small-molecule-ml
github.com/benb111/awesome-small-molecule-ml ↗A curated list of resources for machine learning for small-molecule drug discovery
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Use this list with your AI agent
Add the Context Awesome MCP server to Claude, Cursor, or any MCP client, then ask:
"Show me ms/ms prediction resources from awesome-small-molecule-ml"
Installation instructions →What's inside
Papers
- 3DMolMS: prediction of tandem mass spectra from 3D molecular conformationsMS/MS prediction
- Accelerating high-throughput virtual screening through molecular pool-based active learningHit finding and potency prediciton
- Adding Stochastic Negative Examples into Machine Learning Improves Molecular Bioactivity PredictionHit finding and potency prediciton
- A Graph Neural Network Approach to Molecule Carcinogenicity PredictionADME and toxicity prediction
- Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular DesignGenerative algorithms
- Analyzing Learned Molecular Representations for Property Prediction (Chemprop)Representation, transfer learning, and few-shot learning
Frameworks, Libraries, and Software Tools
Related lists
Showing a sample of 110 resources. View the full list on GitHub →