arXiv Machine Learning

Physics-residual machine learning predicts oxygen-evolution catalyst activity beyond the training range from sparse polarization measurements

arXiv Machine Learning

Jul 17

Full-data accuracy with fewer labels for training and fine-tuning machine-learning force fields

arXiv:2607. 14486v1 Announce Type: cross Abstract: Machine-learning force fields (MLFFs) are reliable only near their training distribution, making efficient construction of diverse training sets a major bottleneck for both train-from-scratch and foundation fine-tuning workflows.

By Sheng Bi, Yi-Ze Wang, Jun Cheng

fine-tuning

arXiv Machine Learning

Sep 2

AdaptNTK: Adaptive Uncertainty Quantification and Active Learning for Neural Network Potentials

arXiv:2609.00488v1 Announce Type: new Abstract: Machine learning interatomic potentials bridge the gap between quantum chemical precision and classical computational speed, enabling molecular dynamic...

By Prajwal Ananth, Shuwen Yue

arXiv Machine Learning

Jul 10

Physics-Informed Machine Learning Under Small-Data Constraints: Lessons from Abrasive Waterjet Milling

arXiv:2607. 07863v1 Announce Type: new Abstract: In physically dominated machining processes, experimental datasets are small, expensive, and material-specific; in this regime, data curation, evaluation design, and the form of physics integration can matter as much as the learning algorithm.

By Sarah Grewe, J\"org Frochte

arXiv Machine Learning

Jun 19

Evaluating Universal Machine Learning Force Fields Against Experimental Measurements

arXiv:2508. 05762v2 Announce Type: replace-cross Abstract: Universal machine learning force fields (UMLFFs) promise to revolutionize materials science by enabling rapid atomistic simulations across the periodic table.

By Sajid Mannan, Vaibhav Bihani, Carmelo Gonzales, Kin Long Kelvin Lee, Nitya Nand Gosvami, Sayan Ranu, Santiago Miret, N M Anoop Krishnan

benchmarks

arXiv Machine Learning

Sep 10

Inclusive electron-nucleus cross section models from domain adaptation

arXiv:2609.08463v1 Announce Type: cross Abstract: We apply transfer learning (TL) to construct data-driven models of inclusive electron-nucleus cross sections. Starting from an ensemble of deep neura...

By Krzysztof M. Graczyk, Beata E. Kowal, Rwik Dharmapal Banerjee, Jose Luis Bonilla, Hemant Prasad, Jan T. Sobczyk

fine-tuning

arXiv AI

Sep 17

BOOM: Benchmarking Out-Of-distribution Molecular Property Predictions of Machine Learning Models

BOOM is a new benchmark for evaluating out‑of‑distribution (OOD) molecular property predictions in machine learning. It provides chemically‑informed tests across common property prediction tasks and assesses over 150 model‑task combinations. The study shows that current models, including chemical foundation models, struggle to generalize OOD, with the best model still exhibiting three times higher error than in‑distribution predictions.

By Evan R. Antoniuk, Shehtab Zaman, Tal Ben-Nun, Peggy Li, James Diffenderfer, Busra Sahin, Obadiah Smolenski, Everett Grethel, Tim Hsu, Anna M. Hiszpanski, Kenneth Chiu, Bhavya Kailkhura, Brian Van Essen

benchmarks safety

arXiv Machine Learning

Jun 9

Inverse design of bespoke interatomic potentials via active learning by information-matching

arXiv:2606. 08148v1 Announce Type: cross Abstract: Interatomic potentials (IPs) enable large-scale atomistic simulations beyond the reach of first-principles methods, but their predictive reliability depends critically on the selection of training data, quantified uncertainty, and model expressiveness.

By Yonatan Kurniawan (Department of Physics and Astronomy, Brigham Young University, Provo, UT, USA), Logan D. Williams (Lawrence Livermore National Laboratory, Livermore, CA, USA), Amit Samanta (Lawrence Livermore National Laboratory, Livermore, CA, USA), Ilia Nikiforov (Department of Aerospace Engineering and Mechanics, University of Minnesota, Minneapolis, MN, USA), Daniel Schwalbe-Koda (Department of Materials Science and Engineering, University of California, Los Angeles, CA, USA), Mark K. Transtrum (Cross Stream Consulting, Springville, UT, USA), Ellad B. Tadmor (Department of Aerospace Engineering and Mechanics, University of Minnesota, Minneapolis, MN, USA), Vincenzo Lordi (Lawrence Livermore National Laboratory, Livermore, CA, USA), Vasily V. Bulatov (Lawrence Livermore National Laboratory, Livermore, CA, USA)

arXiv Machine Learning

Jun 2

Benchmark Dataset for Catalysis on 2D MXenes

arXiv:2606. 00794v1 Announce Type: cross Abstract: Merging first-principles calculations with machine learning (ML), we aim to accelerate the exploration of catalytic behaviour in novel materials.

By Pavlo Melnyk, Anmar Karmush, M{\aa}rten Wadenb\"ack, Ania Beatriz Rodr\'iguez-Barrera, Johanna Rosen, Michael Felsberg, Jonas Bj\"ork

benchmarks

arXiv Machine Learning

Aug 4

A Physics-Chemistry-Informed Neural Network (PCINN) for Real-Time Spatial-ALD Coverage Prediction and Reliable Kinetics Inversion

arXiv:2608. 00212v1 Announce Type: new Abstract: Spatial atomic layer deposition (SALD) is a leading atmospheric-pressure, high-throughput route to industrial ALD, but design and control are limited by the cost of predicting surface coverage: high-fidelity CFD is far too slow for operating-window scans, while analytic models miss transport modulation such as the gas curtain.

By Ning Hu, Chang Liu, Yunlei Jiang, Yuan Dong

efficiency

arXiv Machine Learning

Sep 10

Synthesizability Prediction of Crystalline Structures with Structure-Aware Feature Learning and Uncertainty Quantification

arXiv:2510.19251v2 Announce Type: replace-cross Abstract: Predicting which hypothetical inorganic crystals can be experimentally realized remains a central challenge in accelerating materials discove...

By Danial Ebrahimzadeh, Sarah Sharif, Yaser Mike Banad

arXiv AI

Sep 15

Human-in-the-Loop Meta Bayesian Optimization for Fusion Energy and Scientific Applications

arXiv:2605.00068v2 Announce Type: replace-cross Abstract: Inertial Confinement Fusion (ICF) holds transformative promise for sustainable, near-limitless clean energy, yet remains constrained by prohi...

By Ricardo Luna Gutierrez, Sahand Ghorbanpour, Rahman Ejaz, Varchas Gopalaswamy, Riccardo Betti, Vineet Gundecha, Aarne Lees, Soumyendu Sarkar

benchmarks

arXiv Machine Learning

1d ago

Surprisingly High Redundancy in Electronic Structure Data Across Materials Explained by Low Intrinsic Dimensionality

arXiv:2507.09001v4 Announce Type: replace-cross Abstract: Machine learning (ML) models for electronic structure typically rely on large datasets generated by computationally expensive Kohn-Sham densi...

By Sazzad Hossain, Ponkrshnan Thiagarajan, Shashank Pathrudkar, Stephanie Taylor, Abhijeet S. Gangan, Amartya S. Banerjee, Susanta Ghosh

efficiency benchmarks

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