News

Jun 24, 2026 Presenting a poster on SlaKoNet DB: A Cross-Domain Tight-Binding Database of Electronic Structure at the Electronic Structure Workshop (ESW 2026), University of Wisconsin–Madison.
Jun 16, 2026 Our paper AGAPI-Agents is published in The Journal of Physical Chemistry Letters (doi:10.1021/acs.jpclett.6c00837). :tada:
Jun 02, 2026 New preprint: RamanGPT — bidirectional mapping between crystal structures and Raman spectra with graph neural networks and generative transformers (arXiv:2606.03764).
Apr 01, 2026 Presented Agentic AI for Materials Design with AGAPI at the MRS Spring Meeting 2026 in Honolulu, HI. :ocean:
Mar 27, 2026 New preprint: Lessons Learned from the 2025 Agentic AI for Science Hackathon is on ChemRxiv.
Feb 01, 2026 Presented a poster on BatteryMat: A Machine Learning Accelerated DFT Framework for Screening Battery Cathode Materials at the NIST Quantum Matters in Materials Science (QMMS) Workshop in Gaithersburg, MD.
Nov 06, 2025 Helped organize the 2025 Agentic AI for Science Hackathon at Johns Hopkins University, benchmarking agentic AI systems for scientific reasoning.