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Scopus Author ID: 6506858106
ResearcherID: K-3061-2014

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Employment (3)

Massachusetts Institute of Technology: Cambridge, MA, US

Employment
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Massachusetts Institute of Technology

Harvard University: Cambridge, MA, US

2018-01-01 to present | Professor (School of Engineering and Applied Sciences)
Employment
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Boris Kozinsky

Robert Bosch LLC: Cambridge, MA, US

2007-07-15 to present | Principal Scientist (Research and Technology Center)
Employment
Source: Self-asserted source
Boris Kozinsky

Education and qualifications (1)

Massachusetts Institute of Technology: Cambridge, MA, US

2007-06-09 | PhD (Physics)
Education
Source: Self-asserted source
Boris Kozinsky

Research resources (2)

Understanding structural evolution of interfaces with machine learning molecular dynamics

Understanding Charge Transport in Materials for Thermoelectric Energy Conversion

Works (50 of 112)

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Page 1 of 3

Room-Temperature Decomposition of the Ethaline Deep Eutectic Solvent

The Journal of Physical Chemistry Letters
2025-03-27 | Journal article
DOI: 10.1021/acs.jpclett.4c03645
Contributors: Julia H. Yang; Amanda Whai Shin Ooi; Zachary A. H. Goodwin; Yu Xie; Jingxuan Ding; Stefano Falletta; Ah-Hyung Alissa Park; Boris Kozinsky
Source: check_circle
Crossref

The design space of E(3)-equivariant atom-centred interatomic potentials

Nature Machine Intelligence
2025-01-15 | Journal article
DOI: 10.1038/s42256-024-00956-x
Contributors: Ilyes Batatia; Simon Batzner; Dávid Péter Kovács; Albert Musaelian; Gregor N. C. Simm; Ralf Drautz; Christoph Ortner; Boris Kozinsky; Gábor Csányi
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Crossref

Training Machine-Learned Density Functionals on Band Gaps

Journal of Chemical Theory and Computation
2024-09-10 | Journal article
DOI: 10.1021/acs.jctc.4c00999
Contributors: Kyle Bystrom; Stefano Falletta; Boris Kozinsky
Source: check_circle
Crossref

Nonlocal machine-learned exchange functional for molecules and solids

Physical Review B
2024-08-15 | Journal article
DOI: 10.1103/PhysRevB.110.075130
Contributors: Kyle Bystrom; Boris Kozinsky
Source: check_circle
Crossref

Accurate Surface and Finite-Temperature Bulk Properties of Lithium Metal at Large Scales Using Machine Learning Interaction Potentials

ACS Omega
2024-03-05 | Journal article
DOI: 10.1021/acsomega.3c10014
Contributors: Mgcini Keith Phuthi; Archie Mingze Yao; Simon Batzner; Albert Musaelian; Pinwen Guan; Boris Kozinsky; Ekin Dogus Cubuk; Venkatasubramanian Viswanathan
Source: check_circle
Crossref

Design & Assembly of Atomically-Precise Quantum Materials & Devices (Final Report)

2024-03-01 | Report
DOI: 10.2172/2317726
Contributors: Jennifer Hoffman; Julia Mundy; Boris Kozinsky; Taylor Hughes
Source: check_circle
Crossref

Uncertainty driven active learning of coarse grained free energy models

npj Computational Materials
2024-01-08 | Journal article
DOI: 10.1038/s41524-023-01183-5
Contributors: Blake R. Duschatko; Jonathan Vandermause; Nicola Molinari; Boris Kozinsky
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Crossref

Scaling the Leading Accuracy of Deep Equivariant Models to Biomolecular Simulations of Realistic Size

2023-11-12 | Conference paper
DOI: 10.1145/3581784.3627041
Contributors: Boris Kozinsky; Albert Musaelian; Anders Johansson; Simon Batzner
Source: check_circle
Crossref

Flexible fluid-based encapsulation platform for water-sensitive materials

Proceedings of the National Academy of Sciences
2023-08-22 | Journal article
DOI: 10.1073/pnas.2308804120
Contributors: Baptiste Lemaire; Yanhao Yu; Nicola Molinari; Haichao Wu; Zachary A. H. Goodwin; Friedrich Stricker; Boris Kozinsky; Joanna Aizenberg
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Crossref

Advancing molecular simulation with equivariant interatomic potentials

Nature Reviews Physics
2023-07-19 | Journal article
DOI: 10.1038/s42254-023-00615-x
Contributors: Simon Batzner; Albert Musaelian; Boris Kozinsky
Source: check_circle
Crossref

Theory of Cation Solvation and Ionic Association in Nonaqueous Solvent Mixtures

PRX Energy
2023-03-23 | Journal article
DOI: 10.1103/PRXEnergy.2.013007
Contributors: Zachary A.H. Goodwin; Michael McEldrew; Boris Kozinsky; Martin Z. Bazant
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Crossref

Uncertainty-aware molecular dynamics from Bayesian active learning for phase transformations and thermal transport in SiC

npj Computational Materials
2023-03-06 | Journal article
DOI: 10.1038/s41524-023-00988-8
Contributors: Yu Xie; Jonathan Vandermause; Senja Ramakers; Nakib H. Protik; Anders Johansson; Boris Kozinsky
Source: check_circle
Crossref

Learning local equivariant representations for large-scale atomistic dynamics

Nature Communications
2023-02-03 | Journal article
DOI: 10.1038/s41467-023-36329-y
Contributors: Albert Musaelian; Simon Batzner; Anders Johansson; Lixin Sun; Cameron J. Owen; Mordechai Kornbluth; Boris Kozinsky
Source: check_circle
Crossref

Uncertainty Driven Active Learning of Coarse Grained Free Energy Models

2022-11-18 | Preprint
DOI: 10.21203/rs.3.rs-2214639/v1
Contributors: Blake Duschatko; Jonathan Vandermause; Nicola Molinari; Boris Kozinsky
Source: check_circle
Crossref

Atomic-Scale STEM Analysis Shows Structural Changes of Au–Pd Nanoparticles in Various Gaseous Environments

The Journal of Physical Chemistry C
2022-10-27 | Journal article
DOI: 10.1021/acs.jpcc.2c05929
Contributors: Alexandre C. Foucher; Cameron J. Owen; Tanya Shirman; Joanna Aizenberg; Boris Kozinsky; Eric A. Stach
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Crossref

Anomalous Thermoelectric Transport Phenomena from First‐Principles Computations of Interband Electron–Phonon Scattering

Advanced Functional Materials
2022-09 | Journal article
DOI: 10.1002/adfm.202111354
Contributors: Natalya S. Fedorova; Andrea Cepellotti; Boris Kozinsky
Source: check_circle
Crossref

Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt

Nature Communications
2022-09-02 | Journal article
DOI: 10.1038/s41467-022-32294-0
Contributors: Jonathan Vandermause; Yu Xie; Jin Soo Lim; Cameron J. Owen; Boris Kozinsky
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Crossref

Dynamical Study of Adsorbate-Induced Restructuring Kinetics in Bimetallic Catalysts Using the PdAu(111) Model System

Journal of the American Chemical Society
2022-08-24 | Journal article
DOI: 10.1021/jacs.2c04871
Contributors: Chen Zhou; Hio Tong Ngan; Jin Soo Lim; Zubin Darbari; Adrian Lewandowski; Dario J. Stacchiola; Boris Kozinsky; Philippe Sautet; Jorge Anibal Boscoboinik
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Crossref

Phoebe: a high-performance framework for solving phonon and electron Boltzmann transport equations

Journal of Physics: Materials
2022-07-01 | Journal article
DOI: 10.1088/2515-7639/ac86f6
Contributors: Andrea Cepellotti; Jennifer Coulter; Anders Johansson; Natalya S Fedorova; Boris Kozinsky
Source: check_circle
Crossref

Uncertainty-aware molecular dynamics from Bayesian active learning: Phase Transformations and Thermal Transport in SiC

2022-06-02 | Preprint
DOI: 10.21203/rs.3.rs-1606203/v1
Contributors: Boris Kozinsky; Yu Xie; Jonathan Vandermause; Senja Ramakers; Nakib Protik; Anders Johansson
Source: check_circle
Crossref

E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

Nature Communications
2022-05-04 | Journal article
DOI: 10.1038/s41467-022-29939-5
Contributors: Simon Batzner; Albert Musaelian; Lixin Sun; Mario Geiger; Jonathan P. Mailoa; Mordechai Kornbluth; Nicola Molinari; Tess E. Smidt; Boris Kozinsky
Source: check_circle
Crossref

CIDER: An Expressive, Nonlocal Feature Set for Machine Learning Density Functionals with Exact Constraints

Journal of Chemical Theory and Computation
2022-04-12 | Journal article
DOI: 10.1021/acs.jctc.1c00904
Contributors: Kyle Bystrom; Boris Kozinsky
Source: check_circle
Crossref

Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events

Journal of Chemical Theory and Computation
2022-04-12 | Journal article
DOI: 10.1021/acs.jctc.1c00143
Contributors: Lixin Sun; Jonathan Vandermause; Simon Batzner; Yu Xie; David Clark; Wei Chen; Boris Kozinsky
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Crossref

Understanding Relationships between Free Volume and Oxygen Absorption in Ionic Liquids

The Journal of Physical Chemistry B
2022-02-17 | Journal article
DOI: 10.1021/acs.jpcb.2c00202
Contributors: Malia B. Wenny; Nicola Molinari; Adam H. Slavney; Surendra Thapa; Byeongdu Lee; Boris Kozinsky; Jarad A. Mason
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Crossref

A microscopic picture of paraelectric perovskites from structural prototypes

arXiv
2021 | Other
EID:

2-s2.0-85111210237

Part of ISSN: 23318422
Contributors: Kotiuga, M.; Halilov, S.; Kozinsky, B.; Fornari, M.; Marzari, N.; Pizzi, G.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier

Active learning of reactive Bayesian force fields: Application to heterogeneous hydrogen-platinum catalysis dynamics

arXiv
2021 | Other
EID:

2-s2.0-85108735809

Part of ISSN: 23318422
Contributors: Vandermause, J.; Xie, Y.; Lim, J.S.; Owen, C.J.; Kozinsky, B.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier

Anomalous thermoelectric transport phenomena from interband electron-phonon scattering

arXiv
2021 | Other
EID:

2-s2.0-85104128497

Part of ISSN: 23318422
Contributors: Fedorova, N.S.; Cepellotti, A.; Kozinsky, B.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier

CIDER: An expressive, non-local feature set for machine learning density functionals with exact constraints

arXiv
2021 | Other
EID:

2-s2.0-85115712835

Part of ISSN: 23318422
Contributors: Bystrom, K.; Kozinsky, B.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier

Interband tunneling effects on materials transport properties using the first principles Wigner distribution

Materials Today Physics
2021 | Journal article
DOI: 10.1016/j.mtphys.2021.100412
EID:

2-s2.0-85110307097

Part of ISSN: 25425293
Contributors: Cepellotti, A.; Kozinsky, B.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier

OPTIMADE, an API for exchanging materials data

arXiv
2021 | Other
EID:

2-s2.0-85115725763

Part of ISSN: 23318422
Contributors: Andersen, C.W.; Armiento, R.; Blokhin, E.; Conduit, G.J.; Dwaraknath, S.; Evans, M.L.; Fekete, Á.; Gopakumar, A.; Gražulis, S.; Merkys, A. et al.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier

OPTIMADE, an API for exchanging materials data

Scientific Data
2021 | Journal article
DOI: 10.1038/s41597-021-00974-z
EID:

2-s2.0-85112686804

Part of ISSN: 20524463
Contributors: Andersen, C.W.; Armiento, R.; Blokhin, E.; Conduit, G.J.; Dwaraknath, S.; Evans, M.L.; Fekete, Á.; Gopakumar, A.; Gražulis, S.; Merkys, A. et al.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier

Phoebe: A collection of phonon and electron boltzmann equation solvers

arXiv
2021 | Other
EID:

2-s2.0-85120952926

Part of ISSN: 23318422
Contributors: Cepellotti, A.; Coulter, J.; Johansson, A.; Fedorova, N.S.; Kozinsky, B.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier

Salt-in-ionic-liquid electrolytes: Ion network formation and negative effective charges of alkali metal cations

arXiv
2021 | Other
EID:

2-s2.0-85110013167

Part of ISSN: 23318422
Contributors: McEldrew, M.; Goodwin, Z.A.H.; Molinari, N.; Kozinsky, B.; Kornyshev, A.A.; Bazant, M.Z.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier

SE(3)-equivariant graph neural networks for data-Efficient and accurate interatomic potentials

arXiv
2021 | Other
EID:

2-s2.0-85112768434

Part of ISSN: 23318422
Contributors: Batzner, S.L.; Musaelian, A.; Sun, L.; Geiger, M.; Mailoa, J.P.; Kornbluth, M.; Molinari, N.; Smidt, T.E.; Kozinsky, B.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier

Thermoelectrics by Computational Design: Progress and Opportunities

Annual Review of Materials Research
2021 | Book
DOI: 10.1146/annurev-matsci-100520-015716
EID:

2-s2.0-85111463412

Part of ISSN: 15317331
Contributors: Kozinsky, B.; Singh, D.J.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier

Salt-in-Ionic-Liquid Electrolytes: Ion Network Formation and Negative Effective Charges of Alkali Metal Cations

The Journal of Physical Chemistry B
2021-12-23 | Journal article
DOI: 10.1021/acs.jpcb.1c05546
Contributors: Michael McEldrew; Zachary A. H. Goodwin; Nicola Molinari; Boris Kozinsky; Alexei A. Kornyshev; Martin Z. Bazant
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Crossref
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Preferred source (of 2)‎

Active learning of reactive Bayesian force fields: Application to heterogeneous catalysis dynamics of H/Pt

2021-12-22 | Preprint
DOI: 10.21203/rs.3.rs-1178160/v1
Contributors: Jonathan Vandermause; Yu Xie; Jin Soo Lim; Cameron Owen; Boris Kozinsky
Source: check_circle
Crossref

Spectral Denoising for Accelerated Analysis of Correlated Ionic Transport

Physical Review Letters
2021-07-07 | Journal article
DOI: 10.1103/PhysRevLett.127.025901
Contributors: Nicola Molinari; Yu Xie; Ian Leifer; Aris Marcolongo; Mordechai Kornbluth; Boris Kozinsky
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Accurate and scalable graph neural network force field and molecular dynamics with direct force architecture

npj Computational Materials
2021-05-21 | Journal article
DOI: 10.1038/s41524-021-00543-3
Contributors: Cheol Woo Park; Mordechai Kornbluth; Jonathan Vandermause; Chris Wolverton; Boris Kozinsky; Jonathan P. Mailoa
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene

npj Computational Materials
2021-03-19 | Journal article
DOI: 10.1038/s41524-021-00510-y
Contributors: Yu Xie; Jonathan Vandermause; Lixin Sun; Andrea Cepellotti; Boris Kozinsky
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Latent Representation Learning for Structural Characterization of Catalysts

The Journal of Physical Chemistry Letters
2021-03-04 | Journal article
DOI: 10.1021/acs.jpclett.0c03792
Contributors: Prahlad K. Routh; Yang Liu; Nicholas Marcella; Boris Kozinsky; Anatoly I. Frenkel
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

SE(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials

2021-03-01 | Preprint
DOI: 10.21203/rs.3.rs-244137/v1
Contributors: Simon Batzner; Tess Smidt; Lixin Sun; Jonathan Mailoa; Mordechai Kornbluth; Nicola Molinari; Boris Kozinsky
Source: check_circle
Crossref

Accurate and scalable multi-element graph neural network force field and molecular dynamics with direct force architecture

arXiv
2020 | Other
EID:

2-s2.0-85095544296

Part of ISSN: 23318422
Contributors: Park, C.W.; Kornbluth, M.; Vandermause, J.; Wolverton, C.; Kozinsky, B.; Mailoa, J.P.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

arXiv
2020 | Other
EID:

2-s2.0-85094730372

Part of ISSN: 23318422
Contributors: Huber, S.P.; Zoupanos, S.; Uhrin, M.; Talirz, L.; Kahle, L.; Häuselmann, R.; Gresch, D.; Müller, T.; Yakutovich, A.V.; Andersen, C.W. et al.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

Scientific Data
2020 | Journal article
DOI: 10.1038/s41597-020-00638-4
EID:

2-s2.0-85090389724

Part of ISSN: 20524463
Contributors: Huber, S.P.; Zoupanos, S.; Uhrin, M.; Talirz, L.; Kahle, L.; Häuselmann, R.; Gresch, D.; Müller, T.; Yakutovich, A.V.; Andersen, C.W. et al.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier

Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene

arXiv
2020 | Other
EID:

2-s2.0-85103748595

Part of ISSN: 23318422
Contributors: Xie, Y.; Vandermause, J.; Sun, L.; Cepellotti, A.; Kozinsky, B.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier

Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics

ChemRxiv
2020 | Other
DOI: 10.26434/chemrxiv.11811660.v4
EID:

2-s2.0-85098903277

Part of ISSN: 25732293
Contributors: Lim, J.S.; Vandermause, J.; van Spronsen, M.A.; Musaelian, A.; Xie, Y.; Sun, L.; O’Connor, C.R.; Egle, T.; Molinari, N.; Florian, J. et al.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier

Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics

Journal of the American Chemical Society
2020 | Journal article
DOI: 10.1021/jacs.0c06401
EID:

2-s2.0-85091126857

Part of ISSN: 15205126 00027863
Contributors: Lim, J.S.; Vandermause, J.; Van Spronsen, M.A.; Musaelian, A.; Xie, Y.; Sun, L.; O'Connor, C.R.; Egle, T.; Molinari, N.; Florian, J. et al.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier

Exceptional drag enhancement of electron-phonon transport properties in 3C-SiC from fully coupled ab-initio analysis

arXiv
2020 | Other
EID:

2-s2.0-85095556155

Part of ISSN: 23318422
Contributors: Protik, N.H.; Kozinsky, B.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier

Interband tunneling effects on materials transport properties using the first principles Wigner distribution

arXiv
2020 | Other
EID:

2-s2.0-85106741721

Part of ISSN: 23318422
Contributors: Cepellotti, A.; Kozinsky, B.
Source: Self-asserted source
Boris Kozinsky via Scopus - Elsevier
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Page 1 of 3

Peer review (10 reviews for 6 publications/grants)

Review activity for ACS applied energy materials. (1)
Review activity for Chemistry of materials. (5)
Review activity for Journal of electronic materials. (1)
Review activity for Nature communications (1)
Review activity for Nature materials. (1)
Review activity for The journal of physical chemistry letters. (1)
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