AI Intern — Molecular Machine Learning
Soley Therapeutics · under Dr. Ankur Gupta
- Developed a new explainability technique for molecular ML models and showed its use in lead optimization (manuscript in progress, 10K+ lines).
- Finetuned hundreds of models on public + proprietary data to predict target candidate profiles and accelerate drug discovery.
- Built a generative-AI chemistry pipeline for novel molecule generation and lead optimization.
- Implemented and benchmarked ideas for better molecular property-prediction foundation models.
- Automated a model-benchmarking framework across 22 ADMET datasets (TDC) with cross-fold validation.
- Automated CDD protocol creation with Selenium — a 100+ hour manual task done in 5–6 hours.