Welcome to the Ganesh Sivaraman Lab

We are a computational materials and molecular science group in the Department of Materials Design & Innovation at the University at Buffalo.

Our lab develops machine-learning-driven atomistic modeling approaches and applies them to materials design, experimental characterization, and biomedical systems.

Explore our dedicated Research page for project thrusts and scientific directions.

Aurora Exascale Supercomputer at Argonne — Aurora Exascale Supercomputer @ Argonne National Laboratory

Advanced Photon Source at Argonne — Advanced Photon Source @ Argonne National Laboratory

At a Glance

Research

ML interatomic potentials, AI-driven molecular discovery, and ML-enabled interpretation of experimental data.

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Publications & Patents

A curated list of lab outputs since January 2025, plus intellectual property activity.

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Open-Source Software

We maintain community tools for active learning, molecular ML, and long-range interactions.

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