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Large language models hold promise as scientific assistants, yet existing agents either rely solely on algorithm evolution or on deep research in isolation, both of which face critical limitations. Pure algorithm evolution, as in…

Artificial Intelligence · Computer Science 2025-10-08 Gang Liu , Yihan Zhu , Jie Chen , Meng Jiang

In this white paper, we present AlphaEvolve, an evolutionary coding agent that substantially enhances capabilities of state-of-the-art LLMs on highly challenging tasks such as tackling open scientific problems or optimizing critical pieces…

The paradigm of automated program generation is shifting from one-shot generation to inference-time search, where Large Language Models (LLMs) function as semantic mutation operators within evolutionary loops. While effective, these systems…

Neural and Evolutionary Computing · Computer Science 2026-02-24 Mert Cemri , Shubham Agrawal , Akshat Gupta , Shu Liu , Audrey Cheng , Qiuyang Mang , Ashwin Naren , Lutfi Eren Erdogan , Koushik Sen , Matei Zaharia , Alex Dimakis , Ion Stoica

Large language models are transforming systems research by automating the discovery of performance-critical algorithms for computer systems. Despite plausible codes generated by LLMs, producing solutions that meet the stringent correctness…

Machine Learning · Computer Science 2026-02-04 Hongyuan Su , Yu Zheng , Yong Li

Despite deep learning's success in chemistry, its impact is hindered by a lack of interpretability and an inability to resolve activity cliffs, where minor structural nuances trigger drastic property shifts. Current representation learning,…

Machine Learning · Computer Science 2026-03-26 Xiangsen Chen , Ruilong Wu , Yanyan Lan , Ting Ma , Yang Liu

Large Language Model (LLM)-guided evolutionary search is increasingly used for automated algorithm discovery, yet most current methods track search progress primarily through executable programs and scalar fitness. Even when…

Computation and Language · Computer Science 2026-05-11 Sichun Luo , Yi Huang , Haochen Luo , Fengyuan Liu , Guanzhi Deng , Lei Li , Qinghua Yao , Zefa Hu , Junlan Feng , Qi Liu

AlphaEvolve (Novikov et al., 2025) is a generic evolutionary coding agent that combines the generative capabilities of LLMs with automated evaluation in an iterative evolutionary framework that proposes, tests, and refines algorithmic…

Neural and Evolutionary Computing · Computer Science 2025-12-23 Bogdan Georgiev , Javier Gómez-Serrano , Terence Tao , Adam Zsolt Wagner

We present CodeEvolve, an evolutionary framework for improving program performance and code quality with Large Language Models (LLMs). CodeEvolve extends OpenEvolve with runtime-guided target selection, Monte Carlo Tree Search (MCTS),…

Technology mapping is a critical yet challenging stage in logic synthesis. While Large Language Models (LLMs) have been applied to generate optimization scripts, their potential for core algorithm enhancement remains untapped. We introduce…

Computational Engineering, Finance, and Science · Computer Science 2026-04-30 Rongliang Fu , Yi Liu , Qiang Xu , Tsung-Yi Ho

Recent advancements in prompt engineering strategies, such as Chain-of-Thought (CoT) and Self-Discover, have demonstrated significant potential in improving the reasoning abilities of Large Language Models (LLMs). However, these…

Computation and Language · Computer Science 2024-10-15 Krishna Aswani , Huilin Lu , Pranav Patankar , Priya Dhalwani , Iris Tan , Jayant Ganeshmohan , Simon Lacasse

Self-evolving memory systems are unprecedentedly reshaping the evolutionary paradigm of large language model (LLM)-based agents. Prior work has predominantly relied on manually engineered memory architectures to store trajectories, distill…

Computation and Language · Computer Science 2025-12-23 Guibin Zhang , Haotian Ren , Chong Zhan , Zhenhong Zhou , Junhao Wang , He Zhu , Wangchunshu Zhou , Shuicheng Yan

Geospatial modeling provides critical solutions for pressing global challenges such as sustainability and climate change. Existing large language model (LLM)-based algorithm discovery frameworks, such as AlphaEvolve, excel at evolving…

Artificial Intelligence · Computer Science 2025-09-29 Peng Luo , Xiayin Lou , Yu Zheng , Zhuo Zheng , Stefano Ermon

Evolve-based agent such as AlphaEvolve is one of the notable successes in using Large Language Models (LLMs) to build AI Scientists. These agents tackle open-ended scientific problems by iteratively improving and evolving programs,…

Machine Learning · Computer Science 2026-03-31 Yongqiang Chen , Chenxi Liu , Zhenhao Chen , Tongliang Liu , Bo Han , Kun Zhang

Optimizing scientific computing algorithms for modern GPUs is a labor-intensive and iterative process involving repeated code modification, benchmarking, and tuning across complex hardware and software stacks. Recent work has explored large…

Artificial Intelligence · Computer Science 2026-01-22 Leyi Zhao , Weijie Huang , Yitong Guo , Jiang Bian , Chenghong Wang , Xuhong Zhang

Large Language Models (LLMs) have emerged as powerful operators for evolutionary search, yet the design of efficient search scaffolds remains ad hoc. While promising, current LLM-in-the-loop systems lack a systematic approach to managing…

Recent advances in LLM-guided evolutionary computation, particularly AlphaEvolve (Novikov et al., 2025; Georgiev et al., 2025), have demonstrated remarkable success in discovering novel mathematical constructions and solving challenging…

Neural and Evolutionary Computing · Computer Science 2025-11-25 Valentin Khrulkov , Andrey Galichin , Denis Bashkirov , Dmitry Vinichenko , Oleg Travkin , Roman Alferov , Andrey Kuznetsov , Ivan Oseledets

LLM-driven program evolution has emerged as a powerful tool for automated scientific discovery, yet existing frameworks offer no principled guide for designing their individual components and provide no guarantee that the search converges.…

Artificial Intelligence · Computer Science 2026-05-18 Jiachen Jiang , Huminhao Zhu , Zhihui Zhu

Feature Transformation (FT) is a core data-centric AI task that improves feature space quality to advance downstream predictive performance. However, discovering effective transformations remains challenging due to the large space of…

Computation and Language · Computer Science 2026-03-12 Xinyuan Wang , Kunpeng Liu , Arun Vignesh Malarkkan , Yanjie Fu

LLM-driven program evolution can discover high-quality programs, but its cost and run-to-run variance hinder reliable progress. We propose TurboEvolve, a multi-island evolutionary framework that improves sample efficiency and robustness…

Neural and Evolutionary Computing · Computer Science 2026-04-22 Yang Yang , Zining Zhong , Jindong Li , Jiemin Wu , Kaishen Yuan , Wenshuo Chen , Menglin Yang , Yutao Yue

Discovering the governing equations of dynamical systems is a central problem across many scientific disciplines. As experimental data become increasingly available, automated equation discovery methods offer a promising data-driven…

Machine Learning · Computer Science 2026-04-07 Amirmohammad Ziaei Bideh , Jonathan Gryak
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