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Papers matching “model learning” 36

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A machine learning model for nuclear Hessians based on GFN2-xTB-derived atomistic features
2026 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Gereon Feldmann, Pit Steinbach, Christoph Bannwarth

0

citations
A machine learning model for nuclear Hessians based on GFN2-xTB-derived atomistic features
2025 Zenodo (CERN European Organization for Nuclear Research) preprint Materials Science Machine Learning in Materials Science Open access

Gereon Feldmann, Pit Steinbach, Christoph Bannwarth

0

citations
A machine learning model for nuclear Hessians based on GFN2-xTB-derived atomistic features
2025 Zenodo (CERN European Organization for Nuclear Research) preprint Materials Science Machine Learning in Materials Science Open access

Gereon Feldmann, Pit Steinbach, Christoph Bannwarth

0

citations
Automated Generation of Mechanistic Models for Chemical Process Digital Twins using Reinforcement Learning - Part II: Compartmentalization and Learning-Based Recalibration
2025 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Jan-Frederic Laub, Jiyizhe Zhang, Mathis Heyer, Alexei A. Lapkin

1

citations
Automated Generation of Mechanistic Models for Chemical Process Digital Twins using Reinforcement Learning - Part II: Compartmentalization and Learning-Based Recalibration
2025 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Jan-Frederic Laub, Jiyizhe Zhang, Mathis Heyer, Alexei A. Lapkin

1

citations
Unsupervised Learning of Nanoindentation Data to Infer Microstructural Details of Complex Materials
2023 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access

Chen Zhang, Clémence Bos, Stefan Sandfeld, Ruth Schwaiger

1

citations
Benchmarking short-range machine learning potentials for atomistic simulations of metal/electrolyte interfaces
2026 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access

Lucas B. T. de Kam, Jiaxin Zhu, Ankit Mathanker, Katharina Doblhoff-Dier, Nitish Govindarajan

1

citations
Learning when to use physical relationships in scientific machine learning
2026 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Han Zhou, Shicheng Yu, Bor Yann Liaw, Rüdiger‐A. Eichel

0

citations
Learning when to use physical relationships in scientific machine learning
2026 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Han Zhou, Shiwen Wang, Mengni Huo, Zhongyou Peng, Licheng Tan, Bor Yann Liaw, +4 more

0

citations
A systematic comparison of hard- and soft-constrained physics-informed molecular machine learning with the Clapeyron equation
2026 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access

Jan Pavšek, Jan G. Rittig, Alexander Mitsos

0

citations
Accurate prediction of structural and mechanical properties on amorphous materials enabled through machine-learning potentials: a case study of silicon nitride
2024 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access

Ganesh Kumar Nayak, Prashanth Srinivasan, Juraj Todt, Rostislav Daniel, Paolo Nicolini, David Holec

1

citations
Computing formation enthalpies through an explainable machine learning method: the case of Lanthanide Orthophosphates solid solutions
2023 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access

Edoardo Di Napoli, Xinzhe Wu, Thomas Bornhake

0

citations
Embedding an ANN-Based Crystal Plasticity Model into the Finite Element Framework using an ABAQUS User-Material Subroutine
2024 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access

Yousef Heider, Bernd A. Markert

0

citations
SALTED: a symmetry-adapted machine-learning program for predicting electron-densities in molecules and materials
2026 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access

Zekun Lou, Alan M. Lewis, T. Bernhard, Lukas Seifert, Agustín Salcedo, Florian Kleemiss, +2 more

0

citations
Molecular Machine Learning in Chemical Process Design
2025 JuSER (Forschungszentrum Jülich) preprint Materials Science Machine Learning in Materials Science Open access

Jan G. Rittig, Manuel Dahmen, Martin Grohe, Philippe Schwaller, Alexander Mitsos

0

citations
A symmetry-preserving and transferable representation for learning the Kohn-Sham density matrix
2025 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access

Liwei Zhang, Patrizia Mazzeo, Michele Nottoli, Edoardo Cignoni, Lorenzo Cupellini, Benjamin Stamm

1

citations
ChemRefine: An open-source automated and interoperable platform for machine learning and quantum chemistry simulations
2025 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Ignacio Migliaro, Alistair J. Sterling

0

citations
Graph Machine Learning for Design of High-Octane Fuels
2022 RWTH Publications (RWTH Aachen) preprint Materials Science Machine Learning in Materials Science Open access

Jan G. Rittig, Martin Ritzert, Artur M. Schweidtmann, Jana M. Weber, Philipp Morsch, K. Alexander Heufer, +3 more

0

citations
SPARC: A Computational Framework for Prediction of Infrared Spectra for Zeolitic Catalyst Systems via Machine Learning of Born Effective Charges and Atomic Velocities
2026 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Hairong Cheng, Huarong Lei, Princy Jarngal, Peirong Chen, Abhishek Khetan

0

citations
Machine Learning-based estimation and explainable artificial intelligence-supported interpretation of the critical temperature from magnetic ab initio Heusler alloys data
2023 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access

Robin Hilgers, Daniel Wortmann, Stefan Blügel

4

citations
Discovery of liquid crystalline polymers with high thermal conductivity using machine learning
2024 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Stephen Wu, Rika Marui, Erina Yoshida, Kan Hatakeyama‐Sato, Yuta Nabae, Meguya Ryu, +12 more

3

citations
Exploring Chemistry and Catalysis by Biasing Skewed Distributions via Deep Learning
2025 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Zhikun Zhang, GiovanniMaria Piccini

1

citations
Exploring Chemistry and Catalysis by Biasing Skewed Distributions via Deep Learning
2025 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Zhikun Zhang, GiovanniMaria Piccini

0

citations
Exploring Chemistry and Catalysis by Biasing Skewed Distributions via Deep Learning
2025 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Zhikun Zhang, GiovanniMaria Piccini

0

citations
Predicting Intergranular Corrosion Penetration Depth in Accelerated Testing using Machine Learning
2026 Research Square preprint Materials Science Machine Learning in Materials Science Open access

David Montes de Oca Zapiain, Christoph Altenbach, Laura Kopruch, Aditya Venkatraman, Ryan Katona, Daniela Zander

0

citations