Projects
RESEARCH
ML beyond atomic energies and forces: Big review in Nature Chemistry Reviews covering many aspects of molecular ML - non-local phenomena, excitations, electron densities, enabled by various architectures.
ML + Semiempirics: Invited Perspective on the synergy of ML and semiempirical quantum chemistry. ML-based reparametrization preserves physics core while improving accuracy and transferability.
Entangled Two-Photon Absorption:: Comprehensive comparison of 1- vs 2-photon processes in experimentally accessible conditions give guidance on further exploration and non-linear crystal selection.
Interlocked Carbon Rings: Interlocked C18 rings, catenanes, can rotate freely like molecular machines and have strong mechanical bonds. Like links in a chain, they can build stable long molecular threads.
CODES
PYSEQM2.0: fast GPU-enabled package for static and dynamic semiempirical calculations in chemistry. Large-scale excited state simulations and batched Davidson algorithm: excitation energies for 1000-atoms system within minutes on a single GPU.
Active Learning Framework [ALF]: scalable and modular framework for generating data for MLIPs. Built on top of Parsl, it is designed to run autonomously on HPC systems. Equipped with several interfaces to QM packages ans atomistic NNs, it is ready to deploy for molecules and materials.
paper (soon) | github
EVENTS
TSRC Nano-25: intimate workshop focusing on advances in nanotechnology and materials science. Emphasis unique interdisciplinary collaborations and networking opporunities across experimentalists, hardcore theoreticians, computational and ML researchers.
MLCM-25: in-person conference bringing together experts and early career researchers at the intersection of ML and materials science. Immersive experience featuring networking events, live feed generated from talks and awards by tech sponsors. 100 participants, 45+ talks.
MLCM-24:: free online conference bringing together researchers at the intersection of ML and materials science. First implementation of live feed to collect featured links, codes and papers from talks and discussions. 450+ participants, 50+ talks.