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As Machine Learning (ML) gains adoption across industries and new use cases, practitioners increasingly realize the challenges around effectively developing and iterating on ML systems: reproducibility, debugging, scalability, and…

Machine Learning (ML) algorithms are used to train computers to perform a variety of complex tasks and improve with experience. Computers learn how to recognize patterns, make unintended decisions, or react to a dynamic environment. Certain…

Understanding the mechanisms of hydrogen embrittlement (HE) is essential for advancing next-generation high-strength steels, thereby motivating the development of highly accurate machine-learning interatomic potentials (MLIPs) for the Fe-H…

Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build…

Physics-informed machine learning (PIML), referring to the combination of prior knowledge of physics, which is the high level abstraction of natural phenomenons and human behaviours in the long history, with data-driven machine learning…

A suitable feature representation that can both preserve the data intrinsic information and reduce data complexity and dimensionality is key to the performance of machine learning models. Deeply rooted in algebraic topology, persistent…

Unraveling the connections between microscopic structure, emergent physical properties, and slow dynamics has long been a challenge when studying the glass transition. The absence of clear visible structural order in amorphous…

Applied machine learning (ML) has rapidly spread throughout the physical sciences; in fact, ML-based data analysis and experimental decision-making has become commonplace. We suggest a shift in the conversation from proving that ML can be…

In this paper we propose a methodology for the efficient implementation of Machine Learning (ML)-based methods in particle-in-cell (PIC) codes, with a focus on Monte-Carlo or statistical extensions to the PIC algorithm. The presented…

In this paper we document the current analysis software training and onboarding activities in several High Energy Physics (HEP) experiments: ATLAS, CMS, LHCb, Belle II and DUNE. Fast and efficient onboarding of new collaboration members is…

Large Language Models (LLMs) are undergoing a period of rapid updates and changes, with state-of-the-art (SOTA) model frequently being replaced. When applying LLMs to a specific scientific field, it's challenging to acquire unique domain…

Traditional atomistic machine learning (ML) models serve as surrogates for quantum mechanical (QM) properties, predicting quantities such as dipole moments and polarizabilities, directly from compositions and geometries of atomic…

Machine learning (ML) techniques are increasingly applied to decision-making and control problems in Cyber-Physical Systems among which many are safety-critical, e.g., chemical plants, robotics, autonomous vehicles. Despite the significant…

We present a perspective on federated learning in chemical engineering that envisions collaborative efforts in machine learning (ML) developments within the chemical industry. Large amounts of chemical and process data are proprietary to…

Optimizing data mixtures is essential for unlocking the full potential of large language models (LLMs), yet identifying the optimal composition remains computationally prohibitive due to reliance on heuristic trials or expensive proxy…

Machine Learning (ML) techniques have been rapidly adopted by smart Cyber-Physical Systems (CPS) and Internet-of-Things (IoT) due to their powerful decision-making capabilities. However, they are vulnerable to various security and…

Nowadays, Machine Learning (ML) is seen as the universal solution to improve the effectiveness of information retrieval (IR) methods. However, while mathematics is a precise and accurate science, it is usually expressed by less accurate and…

The particle-flow (PF) algorithm provides a global event description by reconstructing final-state particles and is central to event reconstruction in CMS. Recently, end-to-end machine learning (ML) approaches have been proposed to directly…

Accurate hydrological understanding and water cycle prediction are crucial for addressing scientific and societal challenges associated with the management of water resources, particularly under the dynamic influence of anthropogenic…

Current trends point to a future where large-scale scientific applications are tightly-coupled HPC/AI hybrids. Hence, we urgently need to invest in creating a seamless, scalable framework where HPC and AI/ML can efficiently work together…