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Papers matching “model performance” 17

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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 Three-Dimensional Time-Dependent Model of the Degradation Caused by Chromium Poisoning in a Solid Oxide Fuel Cell Stack
2023 Preprints.org preprint Materials Science Advancements in Solid Oxide Fuel Cells Open access

Shangzhe Yu, Dominik Schäfer, Shidong Zhang, Roland Peters, Felix Kunz, Rüdiger‐A. Eichel

2

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
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
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
Controlling grain boundary segregation to tune the conductivity of ceramic proton conductors
2024 ChemRxiv preprint Materials Science Advancements in Solid Oxide Fuel Cells Open access

Moritz Kindelmann, Ivan Povsturgar, Severin Kuffer, Dylan Jennings, Julian N. Ebert, Moritz Lukas Weber, +9 more

2

citations
Graph Neural Networks for Prediction of Fuel Ignition Quality
2020 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Artur M. Schweidtmann, Jan G. Rittig, Andrea Anna König, Martin Grohe, Alexander Mitsos, Manuel Dahmen

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, Mengni Huo, Zhongyou Peng, Licheng Tan, Bor Yann Liaw, Hermann Tempel, +3 more

0

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

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

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
A physical method for investigating defect chemistry in solid metal oxides
2020 arXiv (Cornell University) preprint Materials Science Advancements in Solid Oxide Fuel Cells Open access

Christian Rodenbücher, Carsten Korte, Thorsten Schmitz-Kempen, Sebastian Bette, K. Szot

13

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
KNOWLEDGE GRAPH CONSTRUCTION FROM MATERIALS SCIENCE LITERATURE USING LARGE LANGUAGE MODELS AND ADVANCED DATA PREPROCESSING
2026 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Nasrin Mohammadi, Max Dreger, Diego Collarana, Mohammad J. Eslamibidgoli, Kourosh Malek, Michael Hermann Eikerling

1

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
Nanoparticle size governs engagement with myeloid cells and hitchhiking to hematopoietic organs in myeloproliferative neoplasms
2026 bioRxiv (Cold Spring Harbor Laboratory) preprint Materials Science Nanoparticle-Based Drug Delivery Open access

Sara Elsafy, Shiva Khorshid, Alessia Nucci, Federica De Lorenzi, Alessandro Motta, Margherita Vieri, +11 more

0

citations
A Systematic Evaluation of Molecular Mixture Behavior Prediction
2026 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access

Roel J. Leenhouts, Nathan K. Morgan, William H. Green, Jan G. Rittig, Florence H. Vermeire

0

citations

17 results