Author

Akshat Shirish Zalte

Massachusetts Institute of Technology

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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

Open access Aug 2026

Model Validation Protocols for Machine Learning in Small Molecule Drug Discovery

This work presents a model validation framework consisting of five recommendations that would enable the community to move beyond aggregate metrics toward understanding where and why molecular property prediction models fail, and connects evaluation choices to real-world applications and case studies encountered in pha...

Srijit Seal, Akshat Shirish Zalte, David Alencar Araripe et al. · bioRxiv · 0 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