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Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal oracle evaluations (computational prediction or wet-lab experiment).…

生物大分子 · 定量生物学 2023-05-26 Jeff Guo , Philippe Schwaller

We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guiding principle underlying the benchmarking approach is to…

机器学习 · 计算机科学 2021-12-07 Carl Poelking , Felix A. Faber , Bingqing Cheng

Automating machine learning has achieved remarkable technological developments in recent years, and building an automated machine learning pipeline is now an essential task. The model ensemble is the technique of combining multiple models…

机器学习 · 计算机科学 2022-07-21 Yunpu Zhao , Rui Zhang , Xiaqing Li

Although High Performance Computing (HPC) users understand basic resource requirements such as the number of CPUs and memory limits, internal infrastructural utilization data is exclusively leveraged by cluster operators, who use it to…

分布式、并行与集群计算 · 计算机科学 2024-01-19 Abel Souza , Kristiaan Pelckmans , Johan Tordsson

Computing systems have become increasingly complex with the emergence of heterogeneous hardware combining multicore CPUs and GPUs. These parallel systems exhibit tremendous computational power at the cost of increased programming effort.…

分布式、并行与集群计算 · 计算机科学 2015-02-10 Michel Steuwer , Christian Fensch , Christophe Dubach

Software and hardware co-design and optimization of HPC systems has become intolerably complex, ad-hoc, time consuming and error prone due to enormous number of available design and optimization choices, complex interactions between all…

软件工程 · 计算机科学 2013-08-13 Grigori Fursin

The rapid growth of Retrieval-Augmented Generation (RAG) has created a proliferation of toolkits, yet a fundamental gap remains between experimental prototypes and robust, production-ready systems. We present SearchGym, a modular…

信息检索 · 计算机科学 2026-03-06 Jerome Tze-Hou Hsu

Existing multi-LLM collaboration systems often encounter scalability challenges when integrating new LLMs and tasks, leading to suboptimal performance. To address this, we propose SMCS, a Scalable Multi-LLM Collaboration System designed to…

计算与语言 · 计算机科学 2026-05-18 Shengji Tang , Jianjian Cao , Weihao Lin , Jiale Hong , Bo Zhang , Shuyue Hu , Lei Bai , Tao Chen , Wanli Ouyang , Peng Ye

Monte Carlo Tree Search (MCTS) has been proposed as a transformative approach to join-order optimization in database query processing, with recent frameworks such as AlphaJoin and HyperQO claiming to outperform traditional methods. However,…

We show communication schedulers' recent work proposed for ML collectives does not scale to the increasing problem sizes that arise from training larger models. These works also often produce suboptimal schedules. We make a connection with…

网络与互联网体系结构 · 计算机科学 2023-05-24 Behnaz Arzani , Siva Kesava Reddy Kakarla , Miguel Castro , Srikanth Kandula , Saeed Maleki , Luke Marshall

Recently, large language models (LLMs) have achieved huge success in the natural language processing (NLP) field, driving a growing demand to extend their deployment from the cloud to edge devices. However, deploying LLMs on…

硬件体系结构 · 计算机科学 2025-05-08 Yanbiao Liang , Huihong Shi , Haikuo Shao , Zhongfeng Wang

With the rapid integration of Machine Learning (ML) in business applications and processes, it is crucial to ensure the quality, reliability and reproducibility of such systems. We suggest a methodical approach towards ML system quality…

机器学习 · 计算机科学 2025-02-26 Angelantonio Castelli , Georgios Christos Chouliaras , Dmitri Goldenberg

Heterogeneous computing integrates diverse processing elements, such as CPUs, GPUs, and FPGAs, within a single system, aiming to leverage the strengths of each architecture to optimize performance and energy consumption. In this context,…

性能 · 计算机科学 2025-11-19 Maksymilian Graczyk , Vincent Desbiolles , Stefan Roiser , Andrea Guerrieri

We present our development experience and recent results for the MLPerf Tiny Inference Benchmark on field-programmable gate array (FPGA) platforms. We use the open-source hls4ml and FINN workflows, which aim to democratize AI-hardware…

Requirements engineering is a vital, yet labor-intensive, stage in the software development process. This article introduces ReqFusion: an AI-enhanced system that automates the extraction, classification, and analysis of software…

软件工程 · 计算机科学 2026-03-25 Muhammad Khalid , Manuel Oriol , Yilmaz Uygun

Numerical validation is at the core of machine learning research as it allows to assess the actual impact of new methods, and to confirm the agreement between theory and practice. Yet, the rapid development of the field poses several…

LLMs have gained immense popularity among researchers and the general public for its impressive capabilities on a variety of tasks. Notably, the efficacy of LLMs remains significantly dependent on the quality and structure of the input…

机器学习 · 计算机科学 2025-04-08 Wenliang Zheng , Sarkar Snigdha Sarathi Das , Yusen Zhang , Rui Zhang

We present CodeReef - an open platform to share all the components necessary to enable cross-platform MLOps (MLSysOps), i.e. automating the deployment of ML models across diverse systems in the most efficient way. We also introduce the…

机器学习 · 计算机科学 2020-01-28 Grigori Fursin , Herve Guillou , Nicolas Essayan

Over the last decade, the long-running endeavour to automate high-level processes in machine learning (ML) has risen to mainstream prominence, stimulated by advances in optimisation techniques and their impact on selecting ML…

机器学习 · 计算机科学 2022-03-30 David Jacob Kedziora , Katarzyna Musial , Bogdan Gabrys

Training machine learning models from data with weak supervision and dataset shifts is still challenging. Designing algorithms when these two situations arise has not been explored much, and existing algorithms cannot always handle the most…

机器学习 · 计算机科学 2023-08-30 Pierre Nodet , Vincent Lemaire , Alexis Bondu , Antoine Cornuéjols