2 papers
physics.chem-ph2026
SC3: The Multi-Solvent Solubility Challenge and Benchmark
Vansh Ramani, Har Ashish Arora, Dhairya Kuchhal +4
Solubility prediction is a standard benchmark in computational chemistry, yet multi-solvent models which reportedly approach the experimental-noise ceiling (i.e. the aleatoric limi…
cs.LG2026
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…