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Machine learning interatomic potentials (MLIPs) have become powerful tools to extend molecular simulations beyond the limits of quantum methods, offering near-quantum accuracy at much lower computational cost. Yet, developing reliable MLIPs…

Materials Science · Physics 2025-12-30 Adam Lahouari , Jutta Rogal , Mark E. Tuckerman

Offline reinforcement learning (RL) can be used to improve future performance by leveraging historical data. There exist many different algorithms for offline RL, and it is well recognized that these algorithms, and their hyperparameter…

Machine Learning · Computer Science 2023-01-18 Allen Nie , Yannis Flet-Berliac , Deon R. Jordan , William Steenbergen , Emma Brunskill

Pipeline parallelism (PP) has become a standard technique for scaling large language model (LLM) training across multiple devices. However, despite recent progress in reducing memory consumption through activation offloading, existing…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-10-08 Hongpei Li , Han Zhang , Huikang Liu , Dongdong Ge , Yinyu Ye

Large Language Models (LLMs) have reshaped natural language processing, powering applications from multi-hop retrieval and question answering to autonomous agent workflows. Yet, prompt engineering -- the task of crafting textual inputs to…

Computation and Language · Computer Science 2025-01-31 Li Yin , Zhangyang Wang

Structured LLM workflows, where specialized LLM sub-agents execute according to a predefined graph, have become a powerful abstraction for solving complex tasks. Optimizing such workflows, i.e., selecting configurations for each sub-agent…

Computation and Language · Computer Science 2026-05-14 Junyan Li , Zhang-Wei Hong , Maohao Shen , Yang Zhang , Chuang Gan

Automated data preparation pipeline construction is critical for machine learning success, yet existing methods suffer from two fundamental limitations: they treat pipeline construction as black-box optimization without quantifying…

Databases · Computer Science 2025-11-03 Jing Chang , Chang Liu , Jinbin Huang , Shuyuan Zheng , Rui Mao , Jianbin Qin

Domain reweighting is an emerging research area aimed at adjusting the relative weights of different data sources to improve the effectiveness and efficiency of LLM pre-training. We show that data mixtures that perform well at smaller…

Machine Learning · Computer Science 2025-10-03 Feiyang Kang , Yifan Sun , Bingbing Wen , Si Chen , Dawn Song , Rafid Mahmood , Ruoxi Jia

Recent large language models (LLMs) are promising for making decisions in grounded environments. However, LLMs frequently fail in complex decision-making tasks due to the misalignment between the pre-trained knowledge in LLMs and the actual…

Computation and Language · Computer Science 2023-10-27 Siqi Ouyang , Lei Li

Serving Large Language Models (LLMs) in production faces significant challenges from highly variable request patterns and severe resource fragmentation in serverless clusters. Current systems rely on static pipeline configurations that…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-05-12 Yanying Lin , Shijie Peng , Chengzhi Lu , Chengzhong Xu , Kejiang Ye

Data preparation, which aims to transform heterogeneous and noisy raw tables into analysis-ready data, remains a major bottleneck in data science. Recent approaches leverage large language models (LLMs) to automate data preparation from…

Databases · Computer Science 2026-02-10 Meihao Fan , Ju Fan , Yuxin Zhang , Shaolei Zhang , Xiaoyong Du , Jie Song , Peng Li , Fuxin Jiang , Tieying Zhang , Jianjun Chen

We study the AutoML problem of automatically configuring machine learning pipelines by jointly selecting algorithms and their appropriate hyper-parameters for all steps in supervised learning pipelines. This black-box (gradient-free)…

Large pretrained language models are widely used in downstream NLP tasks via task-specific fine-tuning, but such procedures can be costly. Recently, Parameter-Efficient Fine-Tuning (PEFT) methods have achieved strong task performance while…

Computation and Language · Computer Science 2024-01-30 Han Zhou , Xingchen Wan , Ivan Vulić , Anna Korhonen

Creating a vision pipeline for different datasets to solve a computer vision task is a complex and time consuming process. Currently, these pipelines are developed with the help of domain experts. Moreover, there is no systematic structure…

Computer Vision and Pattern Recognition · Computer Science 2022-09-08 Aditya Kapoor , Nijil George , Vartika Sengar , Vighnesh Vatsal , Jayavardhana Gubbi

Configuration tuning is critical for database performance. Although recent advancements in database tuning have shown promising results in throughput and latency improvement, challenges remain. First, the vast knob space makes direct…

Databases · Computer Science 2025-11-10 Xinyue Yang , Chen Zheng , Yaoyang Hou , Renhao Zhang , Yinyan Zhang , Yanjun Wu , Heng Zhang

Compiler optimization relies on sequences of passes to improve program performance. Selecting and ordering these passes automatically, known as compiler auto-tuning, is challenging due to the large and complex search space. Existing…

Software Engineering · Computer Science 2025-10-16 Haolin Pan , Jinyuan Dong , Mingjie Xing , Yanjun Wu

With the rapid advancement of large language models (LLMs), efficiently serving LLM inference under limited GPU resources has become a critical challenge. Recently, an increasing number of studies have explored applying serverless computing…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-02-19 Zijie Su , Muhammed Tawfiqul Islam , Mohammad Goudarzi , Adel N. Toosi

Pipeline parallelism is an essential distributed parallelism method. Increasingly complex and diverse DNN models necessitate meticulously customized pipeline schedules for performance. However, existing practices typically rely on…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-10-10 Lijuan Jiang , Xingjian Qian , Zhenxiang Ma , Zan Zong , Hengjie Li , Chao Yang , Jidong Zhai

Large language models have demonstrated impressive reasoning capabilities but are inherently limited by their knowledge reservoir. Retrieval-augmented reasoning mitigates this limitation by allowing LLMs to query external resources, but…

Computation and Language · Computer Science 2025-09-22 Yaorui Shi , Sihang Li , Chang Wu , Zhiyuan Liu , Junfeng Fang , Hengxing Cai , An Zhang , Xiang Wang

Visual programming has the potential of providing novice programmers with a low-code experience to build customized processing pipelines. Existing systems typically require users to build pipelines from scratch, implying that novice users…

Large language model (LLM) merging has become a key technique in modern LLM development pipelines, enabling the integration of multiple task- or domain-specific expert models without retraining. However, as the number of experts grows,…

Databases · Computer Science 2026-02-17 Yuanyi Wang , Yanggan Gu , Zihao Wang , Kunxi Li , Yifan Yang , Zhaoyi Yan , Congkai Xie , Jianmin Wu , Hongxia Yang