news

Aug 05, 2026 New preprint on arXiv: physics-based molecular fingerprints from spectral graph theory, giving efficient geometry-aware measures of chemical similarity.
Jul 10, 2026 BOS-TMC is published in J. Chem. Inf. Model. — DFT properties for 159k experimentally characterized transition metal complexes across charge and spin states.
Jul 01, 2026 Our work on robust generative transition state models for unseen chemistry is published in Nature Computational Science.
Jun 20, 2026 ElemeNet is on arXiv — a unified package for molecular ML across elements 1–100, with built-in uncertainty quantification.
Jun 01, 2026 Started as an Algorithms and Applications Intern at IBM Research in Yorktown Heights, working on wavefunction embedding for correlated electronic structure and generative models for proteins.
Apr 15, 2026 Honored to be named an Entalpic AI for Science Fellow.
Feb 01, 2026 Gave an invited talk to the Entalpic LeMaterial Reading Group on exploring structure, properties, and reactivity in transition metal complexes with deep learning and quantum chemistry.
Dec 15, 2025 Our ensemble-learning approach to identifying dynamic and hemilabile coordination modes is published in JACS.
Nov 05, 2025 Gave a talk at AIChE in Boston on graph neural networks for metal–ligand coordination, in the Data Science and ML Approaches to Catalysis session.
Oct 07, 2025 Our work on graph neural networks for predicting metal–ligand coordination is out in PNAS.