P. Bernát Szabó

TU Wien — Austria

Physics and Astronomy · Physical Sciences

7h-index658citations20works5.52yr avg
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Research Topics

Advanced Chemical Physics Studies(7), Machine Learning in Materials Science(5), Computational Drug Discovery Methods(4), Spectroscopy and Quantum Chemical Studies(4), Protein Structure and Dynamics(3)

Publications20 total

Partitioning the electronic wave function using deep variational Monte Carlo
The Journal of Chemical Physics·2025Open Access
Deep quantum Monte Carlo approach for polaritonic chemistry
The Journal of Chemical Physics·2025· 2 citedOpen Access
An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking
ArXiv.org·2025· 1 citedOpen Access
Adversarial Robustness of Bottleneck Injected Deep Neural Networks for Task-Oriented Communication
2025
Overview of Developments in the MRCC Program System
The Journal of Physical Chemistry A·2025· 43 citedOpen Access
An overview of developments in the MRCC program system
2025· 1 citedOpen Access
Highly accurate real-space electron densities with neural networks
The Journal of Chemical Physics·2025· 7 cited
Adversarial Robustness of Bottleneck Injected Deep Neural Networks for\n Task-Oriented Communication
arXiv (Cornell University)·2024Open Access
Highly Accurate Real-space Electron Densities with Neural Networks
arXiv (Cornell University)·2024Open Access
An Improved Penalty-Based Excited-State Variational Monte Carlo Approach with Deep-Learning Ansatzes
Journal of Chemical Theory and Computation·2024· 6 citedOpen Access
An improved penalty-based excited-state variational Monte Carlo approach with deep-learning ansatzes
arXiv (Cornell University)·2024Open Access
Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications
Journal of Chemical Theory and Computation·2023· 17 citedOpen Access
DeepQMC: An open-source software suite for variational optimization of deep-learning molecular wave functions
The Journal of Chemical Physics·2023· 23 citedOpen Access
Mechanisms of Luminescence in Lanthanide Complexes: A Crucial Role of Metal–Ligand Covalency
Inorganic Chemistry·2022· 19 cited
Cosolvent and Dynamic Effects in Binding Pocket Search by Docking Simulations
Journal of Chemical Information and Modeling·2021· 8 citedOpen Access
Cosolvent and Dynamic Effects in Binding Pocket Search by Docking Simulations
2021Open Access
Cosolvent and Dynamic Effects in Binding Pocket Search by Docking Simulations
2021· 1 citedOpen Access
Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications
Journal of Chemical Theory and Computation·2021· 28 citedOpen Access
Ansatz for the Jahn–Teller triplet instability
The Journal of Chemical Physics·2020· 2 citedOpen Access
The MRCC program system: Accurate quantum chemistry from water to proteins
The Journal of Chemical Physics·2020· 500 cited

Frequent Co-authors

Zeno Schätzle(8), Frank Noé(8), Mihály Kállay(5), Péter R. Nagy(5), József Csóka(5), Jan Hermann(4), Dávid Mester(3), Gyula Samu(3), László Gyevi‐Nagy(3), Bence Hégely(3), Bence Ladóczki(3), Klára Petrov(3), Matěj Mezera(3), Francesc Sabanés Zariquiey(3), Juan J. Nogueira(3), Lixue Cheng(3), Jonas Köhler(3), Adam Foster(3), Réka A. Horváth(2), Balázs D. Lőrincz(2)