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The advent of AI and ML algorithms has led to opportunities as well as challenges. In this paper, we provide an overview of bias and fairness issues that arise with the use of ML algorithms. We describe the types and sources of data bias,…

Machine Learning · Statistics 2021-05-17 Nengfeng Zhou , Zach Zhang , Vijayan N. Nair , Harsh Singhal , Jie Chen , Agus Sudjianto

In this work we explore the advantages of end-to-end learning of multilayer maps offered by feed forward neural-networks (FFNN) for learning and predicting dynamics from transient fluid flow data.While machine learning in general depends on…

Computational Physics · Physics 2020-10-28 Shivakanth Chary Puligilla , Balaji Jayaraman

Robust machine learning (ML) models can be developed by leveraging large volumes of data and distributing the computational tasks across numerous devices or servers. Federated learning (FL) is a technique in the realm of ML that facilitates…

Advances in manufacturing and characterization of complex molecular systems have created a need for new methods for design at molecular length scales. Emerging approaches are increasingly relying on the use of Artificial Intelligence (AI),…

Soft Condensed Matter · Physics 2022-08-17 Dan Mendels , Fabian Byléhn , Timothy W. Sirk , Juan J. de Pablo

Molecular Dynamics (MD) simulation is widely used to analyze the properties of molecules and materials. Most practical applications, such as comparison with experimental measurements, designing drug molecules, or optimizing materials, rely…

Chemical Physics · Physics 2018-12-20 Frank Noé

Recent years have seen a significant increase in the use of machine intelligence for predicting electronic structure, molecular force fields, and the physicochemical properties of various condensed systems. However, substantial challenges…

Chemical Physics · Physics 2023-11-10 Jianzhong Wu , Mengyang Gu

Increased adoption and deployment of machine learning (ML) models into business, healthcare and other organisational processes, will result in a growing disconnect between the engineers and researchers who developed the models and the…

Machine Learning · Computer Science 2019-07-09 Iain Barclay , Alun Preece , Ian Taylor , Dinesh Verma

As machine learning (ML) systems take a more prominent and central role in contributing to life-impacting decisions, ensuring their trustworthiness and accountability is of utmost importance. Explanations sit at the core of these desirable…

Machine Learning · Computer Science 2021-06-16 Sahil Verma , Aditya Lahiri , John P. Dickerson , Su-In Lee

The rise of Multimodal Large Language Models (MLLMs) has become a transformative force in the field of artificial intelligence, enabling machines to process and generate content across multiple modalities, such as text, images, audio, and…

Computation and Language · Computer Science 2025-12-09 Ming Li , Keyu Chen , Ziqian Bi , Ming Liu , Xinyuan Song , Zekun Jiang , Tianyang Wang , Benji Peng , Qian Niu , Junyu Liu , Jinlang Wang , Sen Zhang , Xuanhe Pan , Jiawei Xu , Pohsun Feng

Development of new machine learning models is typically done on manually curated data sets, making them unsuitable for evaluating the models' performance during operations, where the evaluation needs to be performed automatically on…

Machine Learning · Computer Science 2021-10-15 Awalin Sopan , Konstantin Berlin

By virtue of its great utility in solving real-world problems, optimization modeling has been widely employed for optimal decision-making across various sectors, but it requires substantial expertise from operations research professionals.…

Machine-learning (ML) techniques provide a new and encouraging perspective for constructing turbulence models for Reynolds-averaged Navier--Stokes (RANS) simulations. In this study, an iterative ML-RANS computational framework is proposed…

Fluid Dynamics · Physics 2021-07-27 Weishuo Liu , Jian Fang , Stefano Rolfo , Charles Moulinec , David R Emerson

A main driver behind the digitization of industry and society is the belief that data-driven model building and decision making can contribute to higher degrees of automation and more informed decisions. Building such models from data often…

Recent advancements in large language models (LLMs) and AI systems have led to a paradigm shift in the design and optimization of complex AI workflows. By integrating multiple components, compound AI systems have become increasingly adept…

Computation and Language · Computer Science 2025-10-08 Yu-Ang Lee , Guan-Ting Yi , Mei-Yi Liu , Jui-Chao Lu , Guan-Bo Yang , Yun-Nung Chen

Machine Learning (ML) and Artificial Intelligence (AI) have a dependency on data sources to train, improve and make predictions through their algorithms. With the digital revolution and current paradigms like the Internet of Things, this…

Machine Learning · Computer Science 2020-07-17 Cristian Martín , Peter Langendoerfer , Pouya Soltani Zarrin , Manuel Díaz , Bartolomé Rubio

Probabilistic forecasting is receiving growing attention nowadays in a variety of applied fields, including hydrology. Several machine learning concepts and methods are notably relevant towards addressing the major challenges of formalizing…

Machine Learning · Computer Science 2022-11-01 Georgia Papacharalampous , Hristos Tyralis

The convergence of statistical learning and molecular physics is transforming our approach to modeling biomolecular systems. Physics-informed machine learning (PIML) offers a systematic framework that integrates data-driven inference with…

Biomolecules · Quantitative Biology 2025-11-11 Aaryesh Deshpande

Artificial intelligence (AI) systems are becoming critical components of today's IT landscapes. Their resilience against attacks and other environmental influences needs to be ensured just like for other IT assets. Considering the…

The integration of machine learning (ML) is critical for industrial competitiveness, yet its adoption is frequently stalled by the prohibitive costs and operational disruptions of upgrading legacy systems. The financial and logistical…

Machine Learning · Computer Science 2026-03-12 Ashiqur Rahman , Hamed Alhoori

Machine-learned normalizing flows can be used in the context of lattice quantum field theory to generate statistically correlated ensembles of lattice gauge fields at different action parameters. This work demonstrates how these…