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Large language models (LLMs) are deployed on increasingly complex tasks that require multi-step decision-making. Understanding their algorithmic reasoning abilities is therefore crucial. However, we lack a diagnostic benchmark for…

Machine Learning · Computer Science 2026-02-12 Yu He , Yingxi Li , Colin White , Ellen Vitercik

Organic reaction mechanisms are the stepwise elementary reactions by which reactants form intermediates and products, and are fundamental to understanding chemical reactivity and designing new molecules and reactions. Although large…

Artificial Intelligence · Computer Science 2026-05-05 Ruiling Xu , Yifan Zhang , Qingyun Wang , Carl Edwards , Heng Ji

Research in AI4Science has shown promise in many science applications, including polymer design. However, current LLMs are ineffective in this problem space because: (i) most models lack polymer-specific knowledge, and (ii) existing aligned…

Computation and Language · Computer Science 2026-05-28 Dikshya Mohanty , Mohammad Saqib Hasan , Syed Mostofa Monsur , Size Zheng , Benjamin Hsiao , Niranjan Balasubramanian

While Large Language Models (LLMs) show significant potential in hardware engineering, current benchmarks suffer from saturation and limited task diversity, failing to reflect LLMs' performance in real industrial workflows. To address this…

Artificial Intelligence · Computer Science 2026-02-03 Zhongkai Yu , Chenyang Zhou , Yichen Lin , Hejia Zhang , Haotian Ye , Junxia Cui , Zaifeng Pan , Jishen Zhao , Yufei Ding

We introduce BikeBench, an engineering design benchmark for evaluating generative models on problems with multiple real-world objectives and constraints. As generative AI's reach continues to grow, evaluating its capability to understand…

Computational Engineering, Finance, and Science · Computer Science 2025-10-28 Lyle Regenwetter , Yazan Abu Obaideh , Fabien Chiotti , Ioanna Lykourentzou , Faez Ahmed

Knowledge-intensive question answering is central to large language models (LLMs) and is typically assessed using static benchmarks derived from sources like Wikipedia and textbooks. However, these benchmarks fail to capture evolving…

Computation and Language · Computer Science 2025-11-13 Yanhong Li , Tianyang Xu , Kenan Tang , Karen Livescu , David McAllester , Jiawei Zhou

Large language models (LLMs) have become increasingly pivotal across various domains, especially in handling complex data types. This includes structured data processing, as exemplified by ChartQA and ChatGPT-Ada, and multimodal…

As Large Language Model (LLM) alignment evolves from simple completions to complex, highly sophisticated generation, Reward Models are increasingly shifting toward rubric-guided evaluation to mitigate surface-level biases. However, the…

Artificial Intelligence · Computer Science 2026-03-04 Qiyuan Zhang , Junyi Zhou , Yufei Wang , Fuyuan Lyu , Yidong Ming , Can Xu , Qingfeng Sun , Kai Zheng , Peng Kang , Xue Liu , Chen Ma

Test-time scaling has significantly improved large language model performance, enabling deeper reasoning to solve complex problems. However, this increased reasoning capability also leads to excessive token generation and unnecessary…

Reasoning ability has become a central focus in the advancement of Large Reasoning Models (LRMs). Although notable progress has been achieved on several reasoning benchmarks such as MATH500 and LiveCodeBench, existing benchmarks for…

Artificial Intelligence · Computer Science 2026-01-12 Henan Sun , Kaichi Yu , Yuyao Wang , Bowen Liu , Xunkai Li , Rong-Hua Li , Nuo Chen , Jia Li

This study systematically evaluates 27 frontier Large Language Models on eight biology benchmarks spanning molecular biology, genetics, cloning, virology, and biosecurity. Models from major AI developers released between November 2022 and…

Machine Learning · Computer Science 2025-05-23 Lennart Justen

The number of proposed iterative optimization heuristics is growing steadily, and with this growth, there have been many points of discussion within the wider community. One particular criticism that is raised towards many new algorithms is…

Neural and Evolutionary Computing · Computer Science 2024-02-16 Diederick Vermetten , Carola Doerr , Hao Wang , Anna V. Kononova , Thomas Bäck

We present ORCA (Omni Research on Calculation in AI) Benchmark - a novel benchmark that evaluates large language models (LLMs) on multi-domain, real-life quantitative reasoning using verified outputs from Omni's calculator engine. In 500…

Artificial Intelligence · Computer Science 2025-11-06 Claudia Herambourg , Dawid Siuda , Julia Kopczyńska , Joao R. L. Santos , Wojciech Sas , Joanna Śmietańska-Nowak

Large language models achieve near-ceiling performance on code generation benchmarks, yet most of the programming languages used by popular benchmarks such as SWE-bench and HumanEval (e.g. Python, JavaScript) are squarely in-distribution.…

Artificial Intelligence · Computer Science 2026-05-13 Aman Sharma , Paras Chopra

Mathematical reasoning is essential for problem-solving in education, science, and industry, serving as a crucial benchmark for evaluating artificial intelligence systems. As Large Language Models (LLMs) improve their reasoning…

Computation and Language · Computer Science 2026-05-20 Husnain Amjad , Raja Khurram Shahzad , Aamir Shahzad , Mehwish Fatima

Optimization modeling translates real decision-making problems into mathematical optimization models and solver-executable implementations. Although language models are increasingly used to generate optimization formulations and solver…

Artificial Intelligence · Computer Science 2026-05-13 Zhong Li , Qi Huang , Yuxuan Zhu , Mohammad Mohammadi Amiri , Niki van Stein , Thomas Bäck , Matthijs van Leeuwen , Zaiwen Wen , Lincen Yang

In order to automate AI research we introduce a full, end-to-end framework, OMEGA: Optimizing Machine learning by Evaluating Generated Algorithms, that starts at idea generation and ends with executable code. Our system combines structured…

Artificial Intelligence · Computer Science 2026-04-30 Jeremy Nixon , Annika Singh

The rapid advancement of large language models has accelerated their application in reasoning, with strategic reasoning drawing increasing attention. To evaluate the strategic reasoning capabilities of LLMs, game theory, with its concise…

Artificial Intelligence · Computer Science 2025-05-28 Haochuan Wang , Xiachong Feng , Lei Li , Yu Guo , Zhanyue Qin , Dianbo Sui , Lingpeng Kong

Intellectual Property (IP) is a highly specialized domain that integrates technical and legal knowledge, making it inherently complex and knowledge-intensive. Recent advancements in LLMs have demonstrated their potential to handle…

We investigate the capabilities and scalability of Large Language Models (LLMs) in optimization modeling, a domain requiring structured reasoning and precise formulation. To this end, we introduce OPT-ENGINE, an extensible benchmark…

Computation and Language · Computer Science 2026-05-15 Yitian Chen , Cheng Cheng , Yinan Sun , Zi Ling , Dongdong Ge