45 citations · 45 across the 3 of their papers we have counts for
5 papers
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…
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…
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…
Collective Variables for the Study of Crystallization
Tarak Karmakar, Michele Invernizzi, Valerio Rizzi +1
The phenomenon of solidification of a substance from its liquid phase is of the greatest practical and theoretical importance, and atomistic simulations can provide precious inform…
Naphthalene crystal shape prediction from molecular dynamics simulations
Zoran Bjelobrk, Pablo M. Piaggi, Thilo Weber +3
We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturat…