Publications

Author order follows the conventions of each field. Theoretial computer science papers are in alphabetical order and chemistry papers are in contribution-based order, with equal contributions marked by an asterisk and the P.I. listed last.

Subquadratic Algorithms and Hardness for Attention with Any Temperature

Shreya Gupta, Boyang Huang, Barna Saha, Yinzhan Xu, and Christopher Ye

ICLR 2026
arXiv

The Computational Complexity of Factored Graphs

Shreya Gupta, Boyang Huang, Russell Impagliazzo, Stanley Woo, and Christopher Ye

ITCS 2025
arXiv

MBX V1.2: Accelerating Data-Driven Many-Body Molecular Dynamics Simulations

Shreya Gupta*, Ethan F. Bull-Vulpe*, Henry Agnew, Shishir Iyer, Xuanyu Zhu, Ruihan Zhou, Christopher Knight, and Francesco Paesani

Journal of Chemical Theory and Computation 2025

Journal

Current Status of the MB-pol Data-Driven Many-Body Potential for Predictive Simulations of Water Across Different Phases

Etienne Palos, Ethan Bull-Vulpe, Xuanyu Zhu, Henry Agnew, Shreya Gupta, Suman Saha, and Francesco Paesani

Journal of Chemical Theory and Computation 2024

Journal

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