Author

M. Tuckerman

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Preprint Sep 2026

Scalable Simulation of Quantum Dynamics on Topological Quantum Hardware

Quantum computers offer a significant advantage in simulating quantum systems compared to classical computers for certain problems, although most current applications are limited to calculating static molecular properties using hybrid quantum-classical hardware. In this work, we establish a framework for the representa...

Kritanjan Polley, M. Tuckerman · 0 citations

Preprint Jul 2026

A Distributional Framework for Generative Modeling of Molecular Crystals

This work develops a canonical parameterization, and trains energy-based generative flow networks to approximate the Boltzmann distribution over crystal structures for target molecules and space groups, and sample and analyze distributions of crystals for two molecules.

Michael Kilgour, A. Dong, M. Tuckerman et al. · 1 citation

Preprint Aug 2026

Integrated Alchemical and Conformational Enhanced Sampling for Solvation Free Energy Calculations

Accurate solvation free energies from molecular dynamics simulations require efficient sampling of coupled slow variables, including solvent coordinates, solute conformational modes, and the alchemical coordinate $\lambda$. Here, we develop a $\lambda$-dynamics framework that combines mass scaling, on-the-fly probabili...

Gabriela B. Correa, C. Abreu, Nishanth N Nair et al. · 0 citations