Unsupervised Discovery of Steerable Factors When Graph Deep Generative Models Are Entangled, TMLR 2024
POLO: Preference-Guided Multi-Turn Reinforcement Learning for Sample-Efficient Lead Optimization (KDD 2026 Oral)
💊 MediPharma — AI-driven drug discovery. ChEMBL 2.4M compounds, OpenTargets, ADMET prediction.
Lead Optimization by Safety by Design Toolkit
Here I provide a script that allows the user to browse molport pages and collect SMILES of molecules of their interest
Open-source R&D twin for early small-molecule lead optimization with cheminformatics, Rowan predictions, validation, visualization, and Pareto ranking.
AI agent (LangChain + RDKit + Streamlit) for iterative lead optimization — proposes structural changes, scores ADMET/QED/BBB properties, and tracks the candidate journey visually
Code for AI-driven Drug Optimization Project (Ongoing)
Computational workflow for Autodock Vina binding simulations and multi-objective Bayesian optimisation for target binding and off-target selectivity
Open and reproducible AI-assisted computational drug discovery platform integrating activity prediction, molecular docking, consensus lead prioritization, molecular dynamics, and interactive visualization.
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