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Boris Kozinsky
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2020 – today
- 2024
- [i14]Jonathan Vandermause, Anders Johansson, Yucong Miao, Joost J. Vlassak, Boris Kozinsky:
Phase discovery with active learning: Application to structural phase transitions in equiatomic NiTi. CoRR abs/2401.05568 (2024) - [i13]Xiang Fu, Andrew S. Rosen, Kyle Bystrom, Rui Wang, Albert Musaelian, Boris Kozinsky, Tess E. Smidt, Tommi S. Jaakkola:
A Recipe for Charge Density Prediction. CoRR abs/2405.19276 (2024) - 2023
- [c1]Boris Kozinsky
, Albert Musaelian
, Anders Johansson
, Simon L. Batzner
:
Scaling the Leading Accuracy of Deep Equivariant Models to Biomolecular Simulations of Realistic Size. SC 2023: 2:1-2:12 - [i12]Albert Musaelian, Anders Johansson, Simon L. Batzner, Boris Kozinsky:
Scaling the leading accuracy of deep equivariant models to biomolecular simulations of realistic size. CoRR abs/2304.10061 (2023) - [i11]Mgcini Keith Phuthi, Archie Mingze Yao, Simon L. Batzner, Albert Musaelian, Boris Kozinsky, Ekin Dogus Cubuk, Venkatasubramanian Viswanathan:
Accurate Surface and Finite Temperature Bulk Properties of Lithium Metal at Large Scales using Machine Learning Interaction Potentials. CoRR abs/2305.06925 (2023) - [i10]Xiang Fu, Albert Musaelian, Anders Johansson, Tommi S. Jaakkola, Boris Kozinsky:
Learning Interatomic Potentials at Multiple Scales. CoRR abs/2310.13756 (2023) - 2022
- [i9]Albert Musaelian, Simon L. Batzner, Anders Johansson, Lixin Sun, Cameron J. Owen, Mordechai Kornbluth, Boris Kozinsky:
Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics. CoRR abs/2204.05249 (2022) - [i8]Ilyes Batatia, Simon L. Batzner, Dávid Péter Kovács, Albert Musaelian, Gregor N. C. Simm, Ralf Drautz, Christoph Ortner, Boris Kozinsky, Gábor Csányi:
The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials. CoRR abs/2205.06643 (2022) - [i7]Albert Zhu, Simon L. Batzner, Albert Musaelian, Boris Kozinsky:
Fast Uncertainty Estimates in Deep Learning Interatomic Potentials. CoRR abs/2211.09866 (2022) - 2021
- [i6]Simon L. Batzner, Tess E. Smidt, Lixin Sun, Jonathan P. Mailoa, Mordechai Kornbluth, Nicola Molinari, Boris Kozinsky:
SE(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials. CoRR abs/2101.03164 (2021) - 2020
- [i5]Sebastiaan P. Huber, Spyros Zoupanos, Martin Uhrin, Leopold Talirz, Leonid Kahle, Rico Häuselmann, Dominik Gresch, Tiziano Müller, Aliaksandr V. Yakutovich, Casper W. Andersen
, Francisco F. Ramirez, Carl S. Adorf, Fernando Gargiulo, Snehal Kumbhar, Elsa Passaro, Conrad Johnston, Andrius Merkys, Andrea Cepellotti, Nicolas Mounet, Nicola Marzari, Boris Kozinsky, Giovanni Pizzi:
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance. CoRR abs/2003.12476 (2020) - [i4]Yu Xie, Jonathan Vandermause, Lixin Sun, Andrea Cepellotti, Boris Kozinsky:
Fast Bayesian Force Fields from Active Learning: Study of Inter-Dimensional Transformation of Stanene. CoRR abs/2008.11796 (2020) - [i3]Lixin Sun, Jonathan Vandermause, Simon L. Batzner, Yu Xie, David Clark, Wei Chen, Boris Kozinsky:
Multitask machine learning of collective variables for enhanced sampling of rare events. CoRR abs/2012.03909 (2020)
2010 – 2019
- 2019
- [j3]Jonathan P. Mailoa
, Mordechai Kornbluth
, Simon L. Batzner, Georgy Samsonidze
, Stephen T. Lam
, Jonathan Vandermause, Chris Ablitt, Nicola Molinari
, Boris Kozinsky:
A fast neural network approach for direct covariant forces prediction in complex multi-element extended systems. Nat. Mach. Intell. 1(10): 471-479 (2019) - [i2]Jonathan P. Mailoa, Mordechai Kornbluth, Simon L. Batzner, Georgy Samsonidze, Stephen T. Lam, Chris Ablitt, Nicola Molinari, Boris Kozinsky:
Fast Neural Network Approach for Direct Covariant Forces Prediction in Complex Multi-Element Extended Systems. CoRR abs/1905.02791 (2019) - 2015
- [i1]Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari, Boris Kozinsky:
AiiDA: Automated Interactive Infrastructure and Database for Computational Science. CoRR abs/1504.01163 (2015) - 2014
- [j2]Giovanni Pizzi
, Dmitri Volja, Boris Kozinsky
, Marco Fornari
, Nicola Marzari
:
BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis. Comput. Phys. Commun. 185(1): 422-429 (2014) - [j1]Giovanni Pizzi
, Dmitri Volja, Boris Kozinsky
, Marco Fornari
, Nicola Marzari
:
An updated version of BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis. Comput. Phys. Commun. 185(8): 2311-2312 (2014)
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