Author

C. Abreu

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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

Open access Aug 2026

QuantumPioneer: Scalable Generation of Quantum Chemical Data for Solution-Phase Hydrogen Transfer Reactions.

High-fidelity quantum chemical (QM) data sets that jointly resolve reaction thermochemistry, kinetics, and solvation at scale remain scarce, especially for radical chemistry. We introduce QuantumPioneer, an open-access reaction-centered QM database and workflow for small organic molecules, focused on peroxyl-mediated h...

Haoyang Wu, Jonathan W. Zheng, Hao‐Wei Pang et al. · Journal of the American Chem... · 2 citations

Aug 2026

Deep Learning Foundation Models for Low-Data Regimes from Classical Molecular Descriptors.

This work proposes pretraining on low-noise, calculable molecular descriptors via supervised learning to obtain rich, highly transferable molecular representations and demonstrates this strategy with CheMeleon, a O(10M) parameter foundation model that enables directed message-passing neural networks to finally exceed t...

Jackson W. Burns, Akshat Shirish Zalte, C. Abreu et al. · Journal of Chemical Informat... · 1 citation