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Equivariant Foundation Model for Exascale Molecular Dynamics Simulations

keywords: mlip, molecular dynamics, hpc

Autonomous Event Miner using Deep Reinforcement Learning

keywords: deep reinforcement learning, long time dynamics, molecular diffusion

CyberMAGICS: Cyber Training on Materials Genome Innovation for Computational Software for Future Engineers

Published in American Society for Engineering Education Conference, 2023

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Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization

Published in International Conference on High Performance Computing, 2023

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Molecular Autonomous Pathfinder Using Deep Reinforcement Learning

Published in The Journal of Physical Chemistry Letters, 2024

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Potential Ozone Depletion From Satellite Demise During Atmospheric Reentry in the Era of Mega‐Constellations

Published in Geophysical Research Letters, 2024

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Thermoelectric Grain Boundary in Monolayer MoS2

Published in The Journal of Physical Chemistry C, 2024

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Catalysis in Extreme Field Environments: A Case Study of Strongly Ionized SiO2 Nanoparticle Surfaces

Published in Journal of the American Chemical Society, 2024

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Allegro-FM: Toward an Equivariant Foundation Model for Exascale Molecular Dynamics Simulations

Published in The Journal of Physical Chemistry Letters, 2025

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Talk 1 on Relevant Topic in Your Field

Published: March 01, 2012

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Tutorial 1 on Relevant Topic in Your Field

Published: March 01, 2013

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Talk 2 on Relevant Topic in Your Field

Published: February 01, 2014

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Conference Proceeding talk 3 on Relevant Topic in Your Field

Published: March 01, 2014

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Teaching experience 1

Undergraduate course, University 1, Department, 2014

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Teaching experience 2

Workshop, University 1, Department, 2015

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