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Chemputation is the process of programming chemical robots to do experiments using a universal symbolic language, but the literature can be error prone and hard to read due to ambiguities. Large Language Models (LLMs) have demonstrated…

Artificial Intelligence · Computer Science 2024-10-10 Sebastian Pagel , Michael Jirasek , Leroy Cronin

Molecular relational learning (MRL) is crucial for understanding the interaction behaviors between molecular pairs, a critical aspect of drug discovery and development. However, the large feasible model space of MRL poses significant…

Machine Learning · Computer Science 2024-10-22 Sizhe Liu , Jun Xia , Lecheng Zhang , Yuchen Liu , Yue Liu , Wenjie Du , Zhangyang Gao , Bozhen Hu , Cheng Tan , Hongxin Xiang , Stan Z. Li

This paper describes XNMT, the eXtensible Neural Machine Translation toolkit. XNMT distin- guishes itself from other open-source NMT toolkits by its focus on modular code design, with the purpose of enabling fast iteration in research and…

Machine learning (ML) is becoming increasingly crucial in many fields of engineering but has not yet played out its full potential in bioprocess engineering. While experimentation has been accelerated by increasing levels of lab automation,…

GitHub workflows or GitHub CI is a popular continuous integration platform that enables developers to automate various software engineering tasks by specifying them as workflows, i.e., YAML files with a list of jobs. However, engineering…

Software Engineering · Computer Science 2024-03-20 Xinyu Zhang , Siddharth Muralee , Sourag Cherupattamoolayil , Aravind Machiry

In the recent years, scientific workflows gained more and more popularity. In scientific workflows, tasks are typically treated as black boxes. Dealing with their complex interrelations to identify optimization potentials and bottlenecks is…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-09-13 Ansgar Lößer , Joel Witzke , Florian Schintke , Björn Scheuermann

Computational models have become one of the prevalent methods to model complex phenomena. To accurately model complex interactions, such as detailed biomolecular interactions, scientists often rely on multiscale models comprised of several…

The NLP community has witnessed steep progress in a variety of tasks across the realms of monolingual and multilingual language processing recently. These successes, in conjunction with the proliferating mixed language interactions on…

Computation and Language · Computer Science 2021-06-14 Sai Muralidhar Jayanthi , Kavya Nerella , Khyathi Raghavi Chandu , Alan W Black

Access to longitudinal, individual-level data on work-life balance and wellbeing is limited by privacy, ethical, and logistical constraints. This poses challenges for reproducible research, methodological benchmarking, and education in…

Machine Learning · Computer Science 2025-12-30 Wafaa El Husseini

The landscape of workflow systems for scientific applications is notoriously convoluted with hundreds of seemingly equivalent workflow systems, many isolated research claims, and a steep learning curve. To address some of these challenges…

In this community review report, we discuss applications and techniques for fast machine learning (ML) in science -- the concept of integrating power ML methods into the real-time experimental data processing loop to accelerate scientific…

Machine Learning · Computer Science 2023-02-07 Allison McCarn Deiana , Nhan Tran , Joshua Agar , Michaela Blott , Giuseppe Di Guglielmo , Javier Duarte , Philip Harris , Scott Hauck , Mia Liu , Mark S. Neubauer , Jennifer Ngadiuba , Seda Ogrenci-Memik , Maurizio Pierini , Thea Aarrestad , Steffen Bahr , Jurgen Becker , Anne-Sophie Berthold , Richard J. Bonventre , Tomas E. Muller Bravo , Markus Diefenthaler , Zhen Dong , Nick Fritzsche , Amir Gholami , Ekaterina Govorkova , Kyle J Hazelwood , Christian Herwig , Babar Khan , Sehoon Kim , Thomas Klijnsma , Yaling Liu , Kin Ho Lo , Tri Nguyen , Gianantonio Pezzullo , Seyedramin Rasoulinezhad , Ryan A. Rivera , Kate Scholberg , Justin Selig , Sougata Sen , Dmitri Strukov , William Tang , Savannah Thais , Kai Lukas Unger , Ricardo Vilalta , Belinavon Krosigk , Thomas K. Warburton , Maria Acosta Flechas , Anthony Aportela , Thomas Calvet , Leonardo Cristella , Daniel Diaz , Caterina Doglioni , Maria Domenica Galati , Elham E Khoda , Farah Fahim , Davide Giri , Benjamin Hawks , Duc Hoang , Burt Holzman , Shih-Chieh Hsu , Sergo Jindariani , Iris Johnson , Raghav Kansal , Ryan Kastner , Erik Katsavounidis , Jeffrey Krupa , Pan Li , Sandeep Madireddy , Ethan Marx , Patrick McCormack , Andres Meza , Jovan Mitrevski , Mohammed Attia Mohammed , Farouk Mokhtar , Eric Moreno , Srishti Nagu , Rohin Narayan , Noah Palladino , Zhiqiang Que , Sang Eon Park , Subramanian Ramamoorthy , Dylan Rankin , Simon Rothman , Ashish Sharma , Sioni Summers , Pietro Vischia , Jean-Roch Vlimant , Olivia Weng

Deep Learning (DL) workloads have rapidly increased in popularity in enterprise clusters and several new cluster schedulers have been proposed in recent years to support these workloads. With rapidly evolving DL workloads, it is challenging…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-12-21 Saurabh Agarwal , Amar Phanishayee , Shivaram Venkataraman

The convergence of IoT, Edge, Cloud, and HPC technologies creates a compute continuum that merges cloud scalability and flexibility with HPC's computational power and specialized optimizations. However, integrating cloud and HPC resources…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-05-20 Aasish Kumar Sharma , Christian Boehme , Patrick Gelß , Ramin Yahyapour , Julian Kunkel

We introduce xLLM, an intelligent and efficient Large Language Model (LLM) inference framework designed for high-performance, large-scale enterprise-grade serving, with deep optimizations for diverse AI accelerators. To address these…

The role of scalable high-performance workflows and flexible workflow management systems that can support multiple simulations will continue to increase in importance. For example, with the end of Dennard scaling, there is a need to…

Software Engineering · Computer Science 2017-10-19 Jay Jay Billings , Shantenu Jha

Machine Learning (ML) has gained popularity in actuarial research and insurance industrial applications. However, the performance of most ML tasks heavily depends on data preprocessing, model selection, and hyperparameter optimization,…

Machine Learning · Computer Science 2024-08-27 Panyi Dong , Zhiyu Quan

Background: The growing demand for efficient and deployable language models has led to increased interest in Small Language Models (SLMs). However, existing research remains fragmented, lacking a unified lifecycle perspective. Objective:…

Software Engineering · Computer Science 2025-06-10 Parsa Miraghaei , Sergio Moreschini , Antti Kolehmainen , David Hästbacka

Background: As Machine Learning (ML) advances rapidly in many fields, it is being adopted by academics and businesses alike. However, ML has a number of different challenges in terms of maintenance not found in traditional software…

Artificial Intelligence · Computer Science 2024-08-20 Karthik Shivashankar , Antonio Martini

Recent improvements in large language models have opened new opportunities for accelerating and automating scientific workflows. In parallel, modern collider analyses are becoming increasingly complex and demand substantial programming and…

High Energy Physics - Phenomenology · Physics 2026-02-09 W. Esmail , A. Hammad , M. Nojiri

Scientific Machine Learning (SciML) has advanced recently across many different areas in computational science and engineering. The objective is to integrate data and physics seamlessly without the need of employing elaborate and…

Machine Learning · Computer Science 2023-08-02 Varun Kumar , Leonard Gleyzer , Adar Kahana , Khemraj Shukla , George Em Karniadakis
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