I am a researcher passionate about solving scientific challenges on the edge of machine learning, computational chemistry and material science.

Currently, I am Director’s Postdoc Fellow at Los Alamos National Laboratory where I focus on machine learning interatomic potentials and development of Pytorch module for excited states simulations.

I completed my PhD in Computational Chemistry in Prof. Alexander I. Boldyrev lab at Utah State University. I extensively studied new bonding patterns in atomic clusters, molecules and materials.

I am also very excited about computing infrastructure, computing clusters (which I had a chance to assemble on my own), artificial intelligence, new technology and productivity/ergonomics hacks.

Skills

Coding/Tech
- scientific computing, OOP
- machine learning
- data generation
- deployment of small computing clusters

Python

Pytorch

Linux

bash

Slurm

git

VSCode

Visualization

Computational Chemistry
- machine learning interatomic potentials
- thermodynamics, kinetics, molecular dynamics
- chemical bonding and wave function analysis

Gaussian

ORCA

Psi4

VASP

AdNDP

MultiWfn

ASE

cclib

Work experience

Director's Postdoc
Fellow

T-1/CNLS
Los Alamos National Laboratory, USA

2022-present

- development of Pytorch module for excited states simulations
- GPU implementation of Davidson algoritm for matrix-free diagonzlization
- benchmarking of transition path sampling using ML
- active learning framework

Research
Assistant

Los Alamos National Laboratory
Utah State University, USA

2020-2022

- ML parametrization of semi-empirical quantum chemistry
- long-range electrostatics in ML interatomic potentials
- datasets generation

Research
Assistant

Utah State University, USA

2018-
2020

- chemical bonidng in clusters and materials
- simulation of spectra to match experiment
- advancement of computing infrastracture

Research
Assistant

Los Alamos National Laboratory, USA

summer 2020

Summer Internship at Center for Non-Linear Studies
- data generation for ML parametrization of semi-empirical quantum chemistry

Research
Assistant

Institute of Physical Organic Chemistry (IPOC), Russia

summer 2019, 2018

Summer Internship in Desing of Polyfunctional Materials
- design, bonding and dynamics in 2D materials

Undergraduate
Research Assistant

Southern Federal University, Russia

2012-2017

Laboratory of Medicinal Chemistry
- theoretical study of NO release
- reaction mechanisms in alkaloids

Education

PhD

Utah State University

2018-2022

Physical/Computational Chemistry
Professor: Alexander I. Boldyrev

B.Sc

Southern Federal University

2012-2017

Fundamental and Applied Chemistry