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Machine learning (ML) is widely used in drug discovery to train models that predict protein-ligand binding. These models are of great value to medicinal chemists, in particular if they provide case-specific insight into the physical…

Biomolecules · Quantitative Biology 2022-04-14 Carl Poelking , Gianni Chessari , Christopher W. Murray , Richard J. Hall , Lucy Colwell , Marcel Verdonk

Figuring out the right airfoil is a crucial step in the preliminary stage of any aerial vehicle design, as its shape directly affects the overall aerodynamic characteristics of the aircraft or rotorcraft. Besides being a measure of…

Fluid Dynamics · Physics 2023-03-14 Hassan Moin , Hafiz Zeeshan Iqbal Khan , Surrayya Mobeen , Jamshed Riaz

Meshfree simulation methods are emerging as compelling alternatives to conventional mesh-based approaches, particularly in the fields of Computational Fluid Dynamics (CFD) and continuum mechanics. In this publication, we provide a…

Machine Learning · Computer Science 2024-03-21 Paulami Banerjee , Mohan Padmanabha , Chaitanya Sanghavi , Isabel Michel , Simone Gramsch

Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes and transmutation, high temperature and temperature gradients, stresses, and corrosive coolants. They also have a…

Materials Science · Physics 2022-11-18 Dane Morgan , Ghanshyam Pilania , Adrien Couet , Blas P. Uberuaga , Cheng Sun , Ju Li

Machine Learning Workflows (MLWfs) have become essential and a disruptive approach in problem-solving over several industries. However, the development process of MLWfs may be complicated, hard to achieve, time-consuming, and error-prone.…

Current modeling approaches for hydrological modeling often rely on either physics-based or data-science methods, including Machine Learning (ML) algorithms. While physics-based models tend to rigid structure resulting in unrealistic…

Machine Learning · Statistics 2021-04-23 Pravin Bhasme , Jenil Vagadiya , Udit Bhatia

The integration of machine learning (ML) into cyber-physical systems (CPS) offers significant benefits, including enhanced efficiency, predictive capabilities, real-time responsiveness, and the enabling of autonomous operations. This…

Software Engineering · Computer Science 2024-05-17 Xi Zheng , Aloysius K. Mok , Ruzica Piskac , Yong Jae Lee , Bhaskar Krishnamachari , Dakai Zhu , Oleg Sokolsky , Insup Lee

Atomic force microscopy (AFM or SPM) imaging is one of the best matches with machine learning (ML) analysis among microscopy techniques. The digital format of AFM images allows for direct utilization in ML algorithms without the need for…

Biological Physics · Physics 2025-01-07 Igor Sokolov

The last decade has seen widespread adoption of Machine Learning (ML) components in software systems. This has occurred in nearly every domain, from natural language processing to computer vision. These ML components range from relatively…

Machine learning applications are increasingly deployed not only to serve predictions using static models, but also as tightly-integrated components of feedback loops involving dynamic, real-time decision making. These applications pose a…

Distributed, Parallel, and Cluster Computing · Computer Science 2017-05-23 Robert Nishihara , Philipp Moritz , Stephanie Wang , Alexey Tumanov , William Paul , Johann Schleier-Smith , Richard Liaw , Mehrdad Niknami , Michael I. Jordan , Ion Stoica

Recently, Machine Learning (ML) has become a widely accepted method for significant progress that is rapidly evolving. Since it employs computational methods to teach machines and produce acceptable answers. The significance of the Machine…

Machine Learning · Computer Science 2023-08-23 Samar Wazir , Gautam Siddharth Kashyap , Parag Saxena

The interplay between Machine Learning (ML) and Constrained Optimization (CO) has recently been the subject of increasing interest, leading to a new and prolific research area covering (e.g.) Decision Focused Learning and Constrained…

Machine Learning · Computer Science 2022-10-26 Mattia Silvestri , Allegra De Filippo , Michele Lombardi , Michela Milano

In the past years, machine learning (ML) has become a popular approach to support self-adaptation. While ML techniques enable dealing with several problems in self-adaptation, such as scalable decision-making, they are also subject to…

Software Engineering · Computer Science 2022-04-06 Omid Gheibi , Danny Weyns

We present a novel approach to modeling the ground state mass of atomic nuclei based directly on a probabilistic neural network constrained by relevant physics. Our Physically Interpretable Machine Learning (PIML) approach incorporates…

Nuclear Theory · Physics 2022-08-17 M. R. Mumpower , T. M. Sprouse , A. E. Lovell , A. T. Mohan

AI for science (AI4S) is an emerging research field that aims to enhance the accuracy and speed of scientific computing tasks using machine learning methods. Traditional AI benchmarking methods struggle to adapt to the unique challenges…

Machine Learning · Computer Science 2023-08-14 Yatao Li , Wanling Gao , Lei Wang , Lixin Sun , Zun Wang , Jianfeng Zhan

Representation learning has been widely studied in the context of meta-learning, enabling rapid learning of new tasks through shared representations. Recent works such as MAML have explored using fine-tuning-based metrics, which measure the…

Machine Learning · Computer Science 2021-05-06 Kurtland Chua , Qi Lei , Jason D. Lee

The Bin Packing Problem (BPP) is a well-established combinatorial optimization (CO) problem. Since it has many applications in our daily life, e.g. logistics and resource allocation, people are seeking efficient bin packing algorithms. On…

Machine Learning · Computer Science 2023-12-14 Wenjie Wu , Changjun Fan , Jincai Huang , Zhong Liu , Junchi Yan

Machine-learning (ML) techniques have become popular in the recent years. ML techniques rely on mathematics and on software engineering. Researchers and practitioners studying best practices for designing ML application systems and software…

Software Engineering · Computer Science 2019-10-14 Hironori Washizaki , Hiromu Uchida , Foutse Khomh , Yann-Gael Gueheneuc

Machine learning (ML) offers a powerful path toward discovering sustainable polymer materials, but progress has been limited by the lack of large, high-quality, and openly accessible polymer datasets. The Open Polymer Challenge (OPC)…

Scientific Machine Learning (SciML) is a recently emerged research field which combines physics-based and data-driven models for the numerical approximation of differential problems. Physics-based models rely on the physical understanding…

Numerical Analysis · Mathematics 2025-04-04 Alfio Quarteroni , Paola Gervasio , Francesco Regazzoni
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