Venkat Kapil

According to our database, Venkat Kapil authored at least 6 papers between 2016 and 2026.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2026

MACE-POLAR-1: A Polarisable Electrostatic Foundation Model for Molecular Chemistry.

Ilyes Batatia, William J. Baldwin, Domantas Kuryla, Joseph Hart, Elliott Kasoar, Alin M. Elena, Harry Moore, Mikolaj J. Gawkowski, Benjamin X. Shi, Venkat Kapil, Panagiotis Kourtis, Ioan-Bogdan Magdau, Gábor Csányi

CoRR, February, 2026

The good, the bad, and the ugly of atomistic learning for 'clusters-to-bulk' generalization.

Mikolaj J. Gawkowski, Mingjia Li, Benjamin X. Shi, Venkat Kapil

Mach. Learn. Sci. Technol., 2026

QUASAR: A flexible QM-MM method for biomolecular systems based on restraining spheres.

Christoph Gorgulla, Alejandro J. Garza, Venkat Kapil, Konstantin Fackeldey

Comput. Phys. Commun., 2026

2020

Uncertainty estimation by committee models for molecular dynamics and thermodynamic averages.

Giulio Imbalzano, Yongbin Zhuang, Venkat Kapil, Kevin Rossi, Edgar A. Engel, Federico Grasselli, Michele Ceriotti

CoRR, 2020

2019

i-PI 2.0: A universal force engine for advanced molecular simulations.

Venkat Kapil, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair Litman, Thomas Spura, Bingqing Cheng, Alice Cuzzocrea, Robert H. Meißner, David M. Wilkins, Benjamin A. Helfrecht, Przemyslaw Juda, Sébastien P. Bienvenue, Wei Fang, Jan Kessler, Igor Poltavsky, Steven Vandenbrande, Jelle Wieme, Michele Ceriotti

Comput. Phys. Commun., 2019

2016

Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics.

Shalini Awasthi, Venkat Kapil, Nisanth N. Nair

J. Comput. Chem., 2016