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Data-driven modeling based on Machine Learning (ML) is becoming a central component of protein engineering workflows. This perspective presents the elements necessary to develop effective, reliable, and reproducible ML models, and a set of…

Biomolecules · Quantitative Biology 2025-07-11 Fabio Herrera-Rocha , David Medina-Ortiz , Fabian Mauz , Juergen Pleiss , Mehdi D. Davari

For many decades, experimental solid mechanics has played a crucial role in characterizing and understanding the mechanical properties of natural and novel materials. Recent advances in machine learning (ML) provide new opportunities for…

Machine Learning · Computer Science 2023-09-07 Hanxun Jin , Enrui Zhang , Horacio D. Espinosa

Machine learning (ML) based interatomic potentials are emerging tools for materials simulations but require a trade-off between accuracy and speed. Here we show how one can use one ML potential model to train another: we use an existing,…

Materials Science · Physics 2022-09-20 Joe D. Morrow , Volker L. Deringer

This paper proposes a cutting mechanics-based machine learning (CMML) modeling method to discover governing equations of machining dynamics. The main idea of CMML design is to integrate existing physics in cutting mechanics and unknown…

Machine Learning · Computer Science 2026-01-06 Alisa Ren , Mason Ma , Jiajie Wu , Jaydeep Karandikar , Chris Tyler , Tony Shi , Tony Schmitz

The prevailing data-driven machine learning has been plagued by the absence of physics knowledge and the scarcity of data. We implement the physics-model informed prior into Bayesian machine learning to evaluate the energy dependence of…

Nuclear Theory · Physics 2026-02-03 Jiaming Liu , Yang Su , N. C. Shu , Y. J. Chen , J. C. Pei

We apply reinforcement learning (RL) to robotics tasks. One of the drawbacks of traditional RL algorithms has been their poor sample efficiency. One approach to improve the sample efficiency is model-based RL. In our model-based RL…

Machine Learning · Computer Science 2023-05-16 Adithya Ramesh , Balaraman Ravindran

This work concerns the application of physics-informed neural networks to the modeling and control of complex robotic systems. Achieving this goal required extending Physics Informed Neural Networks to handle non-conservative effects. We…

Robotics · Computer Science 2023-07-07 Jingyue Liu , Pablo Borja , Cosimo Della Santina

Using machine learning (ML) techniques in general and deep learning techniques in specific needs a certain amount of data often not available in large quantities in technical domains. The manual inspection of machine tool components and the…

Computer Vision and Pattern Recognition · Computer Science 2022-02-22 Tobias Schlagenhauf , Magnus Landwehr , Juergen Fleischer

Machine learning (ML) is redefining what is possible in data-intensive fields of science and engineering. However, applying ML to problems in the physical sciences comes with a unique set of challenges: scientists want physically…

Computational Physics · Physics 2020-07-06 Kathleen Champion , Peng Zheng , Aleksandr Y. Aravkin , Steven L. Brunton , J. Nathan Kutz

A data-driven model augmentation framework, referred to as Weakly-coupled Integrated Inference and Machine Learning (IIML), is presented to improve the predictive accuracy of physical models. In contrast to parameter calibration, this work…

Computational Engineering, Finance, and Science · Computer Science 2022-07-25 Vishal Srivastava , Valentin Sulzer , Peyman Mohtat , Jason B. Siegel , Karthik Duraisamy

In control design most control strategies are model-based and require accurate models to be applied successfully. Due to simplifications and the model-reality-gap physics-derived models frequently exhibit deviations from real-world-systems.…

Optimization and Control · Mathematics 2022-08-09 Ricarda-Samantha Götte , Julia Timmermann

System and software design benefits greatly from formal modeling, allowing for automated analysis and verification early in the design phase. Current methods excel at checking information flow and component interactions, ensuring…

Systems and Control · Electrical Eng. & Systems 2025-01-31 Candice Chambers , Summer Mueller , Parth Ganeriwala , Chiradeep Sen , Siddhartha Bhattacharyya

The use of machine learning algorithms to predict behaviors of complex systems is booming. However, the key to an effective use of machine learning tools in multi-physics problems, including combustion, is to couple them to physical and…

Machine learning methods have been remarkably successful in material science, providing novel scientific insights, guiding future laboratory experiments, and accelerating materials discovery. Despite the promising performance of these…

Machine Learning · Computer Science 2024-11-04 Sichao Li , Xin Wang , Amanda Barnard

Diffusion models have emerged as powerful generative tools for modeling complex data distributions, yet their purely data-driven nature limits applicability in practical engineering and scientific problems where physical laws need to be…

A fundamental challenge in physics-informed machine learning (PIML) is the design of robust PIML methods for out-of-distribution (OOD) forecasting tasks. These OOD tasks require learning-to-learn from observations of the same (ODE)…

Machine Learning · Computer Science 2023-03-07 S Chandra Mouli , Muhammad Ashraful Alam , Bruno Ribeiro

In cancer therapeutics, protein-metal binding mechanisms critically govern the pharmacokinetics and targeting efficacy of drugs, thereby fundamentally shaping the rational design of anticancer metallodrugs. While conventional laboratory…

Physics-Infused Machine Learning (PIML) architectures aim at integrating machine learning with computationally-efficient, low-fidelity (partial) physics models, leading to improved generalizability, extrapolability, and robustness to noise,…

Computational Engineering, Finance, and Science · Computer Science 2022-01-19 Rayhaan Iqbal , Amir Behjat , Revant Adlakha , Jesse Callanan , Mostafa Nouh , Souma Chowdhury

Electrochemical devices (batteries, fuel cells, and electrolyzers) are in full development, driven by the green energy transition. Their real-time control requires ms predictions in order to take critical decisions during fast transients or…

Applied Physics · Physics 2026-01-27 Remus Teodorescu , Yusheng Zheng , Yi Zhuang , Dominic Karnehm , Javid Beyrami

Fatigue behaviors of metal components by laser fusion suffer from scattering due to random geometrical defects (e.g., porosity, lack of fusion). Monitoring fatigue crack initiation and growth is critical, especially for laser-fused…

Computational Engineering, Finance, and Science · Computer Science 2025-10-27 Panayiotis Kousoulas , Rahul Sharma , Y. B. Guo