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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)
Coauthor Index
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