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cs.LG2026
DISSOLVR: An Interpretable and Fast Framework for Aqueous and Organic Solubility Prediction
Vansh Ramani, Har Ashish Arora, Dhairya Kuchhal +2
High-fidelity solubility prediction is fundamental to pharmaceutical development and environmental partitioning, where accurate modeling must couple molecular structure with thermo…
cs.LG2025
SiDGen: Structure-informed Diffusion for Generative modeling of Ligands for Proteins
Samyak Sanghvi, Nishant Ranjan, Tarak Karmakar
Structure-based drug design (SBDD) faces a fundamental scaling fidelity dilemma: rich pocket-aware conditioning captures interaction geometry but can be costly, often scales quadra…