Dr. Oleksandr (Sasha) Malyi
Group Leader
Sasha received his Ph.D. in 2013 from Nanyang Technological University in Singapore at the age of 25. After being a research fellow, research associate, and researcher at National University of Singapore, University of Oslo, Nanyang Technological University, and University of Colorado Boulder, he moved to ENSEMBLE³, where he established the Inverse Materials Design group. He is the author/co-author of 77 research papers published in leading international journals, including 7 papers in journals with impact factors over 20 and 23 papers in journals with impact factors over 10.
Dr. Oleksandr (Sasha) Malyi
Group Leader
Dr. Oleksandr (Sasha) Malyi leads the Inverse Materials Design group at ENSEMBLE³. He received his PhD from Nanyang Technological University, Singapore, in 2013 and subsequently held research positions at the National University of Singapore, University of Oslo, Nanyang Technological University, and University of Colorado Boulder. His research focuses on the physical mechanisms governing materials properties and their application to inverse materials design. His interests include defects and doping, quantum materials, transparent conductors, and electrode and electrolyte materials for metal-ion batteries. His work combines first-principles theory, atomistic simulations and AI methods to connect atomic-scale understanding with experimentally relevant materials design. Dr. Malyi has authored or co-authored more than 100 research papers. His work has received over 5,000 citations, with an h-index of 40 (Google Scholar).
Dr. Ihor Radchenko
Postdoctoral Fellow
PhD from Singapore University of Technology and DesignResearch
Research Interest: interfaces, structure/property relationship,energy storage materials, carbon, DFT, thermodynamics.
Dr. Ihor Radchenko
Postdoctoral Fellow
PhD from Singapore University of Technology and DesignResearch
Research Interest: interfaces, structure/property relationship,energy storage materials, carbon, DFT, thermodynamics.
Dr. Gabriel Kuderowicz
Postdoctoral Fellow
Gabriel received his PhD degree in physics in 2024 from AGH University of Krakow, Poland. He worked there as an assistant professor and in 2026 joined the Inverse Material Design group.
Research Interest: DFT calculations, superconductors, energy storage materials, lattice dynamics and quasicrystals.
Dr. Gabriel Kuderowicz
Postdoctoral Fellow
Gabriel received his PhD degree in physics in 2024 from AGH University of Krakow, Poland. He worked there as an assistant professor and in 2026 joined the Inverse Material Design group.
Research Interest: DFT calculations, superconductors, energy storage materials, lattice dynamics and quasicrystals.
Dr. Andres Felipe Usuga Usuga
Postdoctoral Fellow
Dr. Andres Felipe Usuga Usuga
Postdoctoral Fellow
Group Members
Alumni
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Functional Materials Technology Group
Optical Nanocharacterization Group
Inverse Materials Design Group
Next-Generation Energy Systems Group
Biophotonic Applications Group
Solar Energy Conversion Group
Oxide Single Crystals Group
A3B5 Compound Semiconductors Group
Functional Materials Laboratory
Oxide Single Crystals Laboratory
Materials Characterization Laboratory
III-V Compound Semiconductors Laboratory
Contact
Ensemble3 sp. z o.o.
01-919 Warsaw
133 Wólczyńska St.
NIP 1182211096
KRS 0000858669
The Inverse Materials Design group combines solid-state physics, first-principles calculations and artificial intelligence (AI) to understand and design functional materials. Starting from a desired property, we investigate how atomic structure, chemical composition and defects determine material behavior, and use this understanding to develop design principles that can guide experimental research. Our research spans electrode and electrolyte materials for metal-ion batteries, defects and doping in semiconductors and quantum materials, and the stability and electronic properties of predicted compounds. We combine density functional theory, statistical mechanics and atomistic simulations with AI methods, including machine-learning interatomic potentials, to investigate complex and disordered materials. Close collaboration with experimental researchers connects our predictions with materials synthesis, characterization and performance.
Dr. Asha Yadav
Postdoctoral Fellow
Asha received her Ph.D. from the Department of Physics, University of Mumbai, Mumbai, India in April, 2019. Before joining ENSEMBLE³ in August 2022, she was a postdoc at the Institute of Technology Bombay, India. Currently, Asha is working with inverse materials design of metal-ion batteries with a partial focus on 2d materials.
Dr. Asha Yadav
Postdoctoral Fellow
Asha received her Ph.D. from the Department of Physics, University of Mumbai, Mumbai, India in April, 2019. Before joining ENSEMBLE³ in August 2022, she was a postdoc at the Institute of Technology Bombay, India. Currently, Asha is working with inverse materials design of metal-ion batteries with a partial focus on 2d materials.
Lovelesh Vashist
PhD student
Lovelesh received her Bachelor’s and Master’s degrees in Physics from Punjabi University, India and Indian Institute of Technology Ropar, India, respectively. She joined the Inverse Material Design group in September, 2022. Currently, she is working on the inverse materials design of solid-state electrolytes using first-principles methods.
Lovelesh Vashist
PhD student
Lovelesh received her Bachelor’s and Master’s degrees in Physics from Punjabi University, India and Indian Institute of Technology Ropar, India, respectively. She joined the Inverse Material Design group in September, 2022. Currently, she is working on the inverse materials design of solid-state electrolytes using first-principles methods.
Dr. Muhammad Rizwan Khan
Postdoctoral Fellow
Rizwan received his Ph.D. degree in theoretical physics from the Institute of Physics, Chinese Academy of Sciences, Beijing, China, in June 2022. After his Ph.D., he joined the Inverse Material Design group. His current research expertise is in the design of intrinsic transparent conductive oxides and new topological materials.
Dr. Muhammad Rizwan Khan
Postdoctoral Fellow
Rizwan received his Ph.D. degree in theoretical physics from the Institute of Physics, Chinese Academy of Sciences, Beijing, China, in June 2022. After his Ph.D., he joined the Inverse Material Design group. His current research expertise is in the design of intrinsic transparent conductive oxides and new topological materials.
Dr. Himanshu Joshi
Postdoctoral Fellow
After completing his Ph.D. in Condensed Matter Physics in December 2018 from Mizoram University, Himanshu worked as a Research Associate in the Condensed Matter Theory Research Lab, Kurseong, India and as an assistant Professor in the Department of Physics, St. Joseph's College, Darjeeling, India. His research interests include photovoltaic materials, thermoelectric compounds, superconductors, and partial interest in other electronic and optoelectronic-based 2d materials.
Dr. Himanshu Joshi
Postdoctoral Fellow
After completing his Ph.D. in Condensed Matter Physics in December 2018 from Mizoram University, Himanshu worked as a Research Associate in the Condensed Matter Theory Research Lab, Kurseong, India and as an assistant Professor in the Department of Physics, St. Joseph's College, Darjeeling, India. His research interests include photovoltaic materials, thermoelectric compounds, superconductors, and partial interest in other electronic and optoelectronic-based 2d materials.
Harshan Reddy Gopidi
PhD Student
Harshan obtained his BS-MS dual degree in science from the Indian Institute of Science Education and Research (IISER) Pune, Maharashtra, India, 2022. During his master's studies, he used first-principles methods to study the interface of Skutterudite and Niobium for thermoelectric applications. He is currently focused on the doping physics of quantum materials.
Harshan Reddy Gopidi
PhD Student
Harshan obtained his BS-MS dual degree in science from the Indian Institute of Science Education and Research (IISER) Pune, Maharashtra, India, 2022. During his master's studies, he used first-principles methods to study the interface of Skutterudite and Niobium for thermoelectric applications. He is currently focused on the doping physics of quantum materials.