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Molecular optimization is a crucial yet complex and time-intensive process that often acts as a bottleneck for drug development. Traditional methods rely heavily on trial and error, making multi-objective optimization both time-consuming…

Biomolecules · Quantitative Biology 2025-03-06 Jiajun Yu , Yizhen Zheng , Huan Yee Koh , Shirui Pan , Tianyue Wang , Haishuai Wang

Chemical process optimization maximizes production efficiency and economic performance, but optimization algorithms, including gradient-based solvers, numerical methods, and parameter grid searches, become impractical when operating…

Machine Learning · Computer Science 2025-10-17 Tong Zeng , Srivathsan Badrinarayanan , Janghoon Ock , Cheng-Kai Lai , Amir Barati Farimani

As the development of Large Language Models (LLMs) shifts from parameter scaling to inference-time collaboration, the Mixture-of-Agents (MoA) framework has emerged as a general paradigm to harness collective intelligence by layering diverse…

Computation and Language · Computer Science 2026-01-26 Jianyu Wen , Yang Wei , Xiongxi Yu , Changxuan Xiao , Ke Zeng

Large Language Models (LLMs) based on Mixture-of-Experts (MoE) are pivotal in industrial applications for their ability to scale performance efficiently. However, standard MoEs enforce uniform expert sizes,creating a rigidity that fails to…

Computation and Language · Computer Science 2026-04-29 Zhicheng Ma , Xiang Liu , Zhaoxiang Liu , Ning Wang , Yi Shen , Kai Wang , Shuming Shi , Shiguo Lian

The Mixture-of-Agents (MoA) framework has shown promise in improving large language model (LLM) performance by aggregating outputs from multiple agents. However, existing MoA systems often rely on static routers that do not fully capture…

Computation and Language · Computer Science 2026-05-20 Rui Chu

Modern software systems are subjected to various types of uncertainties arising from context, environment, etc. To this end, self-adaptation techniques have been sought out as potential solutions. Although recent advances in self-adaptation…

Software Engineering · Computer Science 2024-04-16 Raghav Donakanti , Prakhar Jain , Shubham Kulkarni , Karthik Vaidhyanathan

Natural language to code generation is an important application area of LLMs and has received wide attention from the community. The majority of relevant studies have exclusively concentrated on increasing the quantity and functional…

Machine Learning · Computer Science 2023-11-28 Naman Jain , Tianjun Zhang , Wei-Lin Chiang , Joseph E. Gonzalez , Koushik Sen , Ion Stoica

A variety of optimization algorithms have been developed to solve engineering design problems in which the solution space is too large to manually determine the optimal solution. The Modular Optimization Framework (MOF) was developed to…

Neural and Evolutionary Computing · Computer Science 2022-04-04 Brian Andersen , Gregory Delipei , David Kropaczek , Jason Hou

Recent advances in code generation models have unlocked unprecedented opportunities for automating feature engineering, yet their adoption in real-world ML teams remains constrained by critical challenges: (i) the scarcity of datasets…

Machine Learning · Computer Science 2026-01-19 Himanshu Thakur , Anusha Kamath , Anurag Muthyala , Dhwani Sanmukhani , Smruthi Mukund , Jay Katukuri

Traditional optimizing compilers have played an important role in adapting to the growing complexity of modern software systems. The need for efficient parallel programming in current architectures requires strong optimization techniques.…

Artificial Intelligence · Computer Science 2025-04-03 Miguel Romero Rosas , Miguel Torres Sanchez , Rudolf Eigenmann

The increasing complexity of regulatory updates from global authorities presents significant challenges for medical device manufacturers, necessitating agile strategies to sustain compliance and maintain market access. Concurrently,…

Artificial Intelligence · Computer Science 2024-12-24 Yu Han , Zekun Guo

Large Language Models (LLMs) can generate code, but can they generate fast code for complex, real-world software systems? In this study, we investigate this question using a dataset of 65 tasks mined from performance-critical open-source…

Software Engineering · Computer Science 2026-04-10 Lirong Yi , Gregory Gay , Philipp Leitner

Leveraging machine-learning (ML) techniques for compiler optimizations has been widely studied and explored in academia. However, the adoption of ML in general-purpose, industry strength compilers has yet to happen. We propose MLGO, a…

Programming Languages · Computer Science 2021-01-14 Mircea Trofin , Yundi Qian , Eugene Brevdo , Zinan Lin , Krzysztof Choromanski , David Li

As organizations increasingly seek to leverage machine learning (ML) capabilities, the technical complexity of implementing ML solutions creates significant barriers to adoption and impacts operational efficiency. This research examines how…

Human-Computer Interaction · Computer Science 2025-07-09 Jiapeng Yao , Lantian Zhang , Jiping Huang

While numerous frameworks have been developed to enhance the reasoning abilities of large language models (LLMs), there is a scarcity of methods that effectively balance the trade-off between cost and quality. In this paper, we introduce…

Computation and Language · Computer Science 2025-05-13 Lars Klein , Nearchos Potamitis , Roland Aydin , Robert West , Caglar Gulcehre , Akhil Arora

Sliding-window attention offers a hardware-efficient solution to the memory and throughput challenges of Large Language Models (LLMs) in long-context scenarios. Existing methods typically employ a single window length across all attention…

Large language models (LLMs) based on transformers have made significant strides in recent years, the success of which is driven by scaling up their model size. Despite their high algorithmic performance, the computational and memory…

Machine Learning · Computer Science 2024-04-30 Ranggi Hwang , Jianyu Wei , Shijie Cao , Changho Hwang , Xiaohu Tang , Ting Cao , Mao Yang

Fine-tuning Large Language Models (LLMs) is a common practice to adapt pre-trained models for specific applications. While methods like LoRA have effectively addressed GPU memory constraints during fine-tuning, their performance often falls…

Computation and Language · Computer Science 2024-07-23 Dengchun Li , Yingzi Ma , Naizheng Wang , Zhengmao Ye , Zhiyuan Cheng , Yinghao Tang , Yan Zhang , Lei Duan , Jie Zuo , Cal Yang , Mingjie Tang

The use of large language models (LLMs) for automated code generation has emerged as a significant focus within AI research. As these pretrained models continue to evolve, their ability to understand and generate complex code structures has…

Software Engineering · Computer Science 2025-05-06 Nazmus Ashrafi , Salah Bouktif , Mohammed Mediani

Large language models (LLMs) are increasingly deployed in real-world applications that require careful balancing of multiple, often conflicting, objectives, such as informativeness versus conciseness, or helpfulness versus creativity.…

Machine Learning · Computer Science 2025-08-12 Qiang He , Setareh Maghsudi