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The increasing use of Advanced Language Models (ALMs) in diverse sectors, particularly due to their impressive capability to generate top-tier content following linguistic instructions, forms the core of this investigation. This study…

Machine Learning · Computer Science 2024-01-10 Kiran Thorat , Jiahui Zhao , Yaotian Liu , Hongwu Peng , Xi Xie , Bin Lei , Jeff Zhang , Caiwen Ding

Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…

Hybrid workflows combining traditional HPC and novel ML methodologies are transforming scientific computing. This paper presents the architecture and implementation of a scalable runtime system that extends RADICAL-Pilot with service-based…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-03-18 Andre Merzky , Mikhail Titov , Matteo Turilli , Ozgur Kilic , Tianle Wang , Shantenu Jha

This paper introduces JAX-FEM, an open-source differentiable finite element method (FEM) library. Constructed on top of Google JAX, a rising machine learning library focusing on high-performance numerical computing, JAX-FEM is implemented…

Mathematical Software · Computer Science 2023-06-28 Tianju Xue , Shuheng Liao , Zhengtao Gan , Chanwook Park , Xiaoyu Xie , Wing Kam Liu , Jian Cao

Generation and exploration of approximate circuits and accelerators has been a prominent research domain to achieve energy-efficiency and/or performance improvements. This research has predominantly focused on ASICs, while not achieving…

Hardware Architecture · Computer Science 2023-08-09 Bharath Srinivas Prabakaran , Vojtech Mrazek , Zdenek Vasicek , Lukas Sekanina , Muhammad Shafique

Deploying Deep Learning (DL) on embedded end devices is a scorching trend in pervasive computing. Since most Microcontrollers on embedded devices have limited computing power, it is necessary to add a DL accelerator. Embedded Field…

Hardware Architecture · Computer Science 2024-09-17 Chao Qian , Tianheng Ling , Gregor Schiele

Advanced manufacturing with new bio-derived materials can be achieved faster and more economically with first-principle-based artificial intelligence and machine learning (AI/ML)-derived models and process optimization. Not only is this…

Soft Condensed Matter · Physics 2026-02-20 Rigoberto Advincula , Jihua Chen

Logic programming provides a high-level view of programming, giving implementers a vast latitude into what techniques to explore to achieve the best performance for logic programs. Towards obtaining maximum performance, one of the holy…

Programming Languages · Computer Science 2011-05-23 Ricardo Lopes , Vítor Santos Costa , Fernando Silva

The ability to rapidly evaluate materials properties through atomistic simulation approaches is the foundation of many new artificial intelligence-based approaches to materials identification and design. This depends on the availability of…

With the rapidly increasing complexity of modern chips, hardware engineers are required to invest more effort in tasks such as circuit design, verification, and physical implementation. These workflows often involve continuous…

Systems and Control · Electrical Eng. & Systems 2024-10-25 Kangwei Xu , Ruidi Qiu , Zhuorui Zhao , Grace Li Zhang , Ulf Schlichtmann , Bing Li

This paper presents hep-aid, a modular Python library conceived for utilising, implementing, and developing parameter scan algorithms. Originally devised for sample-efficient, multi-objective active search approaches in computationally…

High Energy Physics - Phenomenology · Physics 2024-12-24 Mauricio A. Diaz , Srinandan Dasmahapatra , Stefano Moretti

Machine learning approaches, enabled by the emergence of comprehensive databases of materials properties, are becoming a fruitful direction for materials analysis. As a result, a plethora of models have been constructed and trained on…

To overcome the well-known memory bottleneck of AI chips, 3D stacked architectures that employ advanced packaging technology with high-density through-silicon vias (TSVs) pins have proven to be a promising solution. The 3D-stacked AI chip…

Hardware Architecture · Computer Science 2026-04-30 Yiqi Liu , Noelle Crawford , Michael Wang , Jilong Xue , Jian Huang

The efficiency of active learning (AL) approaches to identify materials with desired properties relies on the knowledge of a few parameters describing the property. However, these parameters are unknown if the property is governed by a high…

Materials Science · Physics 2024-12-10 Akhil S. Nair , Lucas Foppa , Matthias Scheffler

Today, artificial neural networks are one of the major innovators pushing the progress of machine learning. This has particularly affected the development of neural network accelerating hardware. However, since most of these architectures…

Hardware Architecture · Computer Science 2021-02-12 Simon Pfenning , Philipp Holzinger , Marc Reichenbach

Motivation: Building and iterating machine learning models is often a resource-intensive process. In biomedical research, scientific codebases can lack scalability and are not easily transferable to work beyond what they were intended.…

Machine Learning · Computer Science 2025-04-03 Khoa A. Tran , John V. Pearson , Nicola Waddell

The increasing need for causal analysis in large-scale industrial datasets necessitates the development of efficient and scalable causal algorithms for real-world applications. This paper addresses the challenge of scaling causal algorithms…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-01-23 Vishal Verma , Vinod Reddy , Jaiprakash Ravi

Processing-in-memory (PIM) architectures have demonstrated great potential in accelerating numerous deep learning tasks. Particularly, resistive random-access memory (RRAM) devices provide a promising hardware substrate to build PIM…

Hardware Architecture · Computer Science 2022-02-01 Weidong Cao , Yilong Zhao , Adith Boloor , Yinhe Han , Xuan Zhang , Li Jiang

Algorithmic materials discovery is a multi-disciplinary domain that integrates insights from specialists in alloy design, synthesis, characterization, experimental methodologies, computational modeling, and optimization. Central to this…

Data movement in memory-intensive workloads, such as deep learning, incurs energy costs that are over three orders of magnitude higher than the cost of computation. Since these workloads involve frequent data transfers between memory and…

Hardware Architecture · Computer Science 2025-02-05 Bahareh Khabbazan , Marc Riera , Antonio González