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We present an empirical study in the geometric task of learning interatomic potentials, which shows equivariance matters even more at larger scales; we show a clear power-law scaling behaviour with respect to data, parameters and compute…

Machine Learning · Computer Science 2026-05-06 Khang Ngo , Siamak Ravanbakhsh

Data profiling is critical in machine learning for generating descriptive statistics, supporting both deeper understanding and downstream tasks like data valuation and curation. This work addresses profiling specifically in the context of…

Software Engineering · Computer Science 2025-03-21 Pankaj Thorat , Adnan Qidwai , Adrija Dhar , Aishwariya Chakraborty , Anand Eswaran , Hima Patel , Praveen Jayachandran

Large Language Models (LLMs) exhibit impressive reasoning abilities, yet their reliance on structured step-by-step processing reveals a critical limitation. In contrast, human cognition fluidly adapts between intuitive, heuristic (System 1)…

Computation and Language · Computer Science 2025-10-16 Alireza S. Ziabari , Nona Ghazizadeh , Zhivar Sourati , Farzan Karimi-Malekabadi , Payam Piray , Morteza Dehghani

Despite the superior performance of Large Reasoning Models (LRMs), their reasoning behaviors are often counterintuitive, leading to suboptimal reasoning capabilities. To theoretically formalize the desired reasoning behaviors, this paper…

Artificial Intelligence · Computer Science 2025-12-22 Junyu Zhang , Yifan Sun , Tianang Leng , Jingyan Shen , Liu Ziyin , Paul Pu Liang , Huan Zhang

Large language models (LLMs) have demonstrated remarkable capabilities but often struggle to align with human preferences, leading to harmful or undesirable outputs. Preference learning, which trains models to distinguish between preferred…

Machine Learning · Computer Science 2025-10-16 Shawn Im , Sharon Li

Modern large language models (LLMs) represent a paradigm shift in what can plausibly be expected of machine learning models. The fact that LLMs can effectively generate sensible answers to a diverse range of queries suggests that they would…

Computation and Language · Computer Science 2024-05-27 Dean Wyatte , Fatemeh Tahmasbi , Ming Li , Thomas Markovich

Large language models (LLMs) have shown incredible performance in completing various real-world tasks. The current paradigm of knowledge learning for LLMs is mainly based on learning from examples, in which LLMs learn the internal rule…

Computation and Language · Computer Science 2024-12-17 Wenkai Yang , Yankai Lin , Jie Zhou , Ji-Rong Wen

Training large language models (LLMs) with chain-of-thought (CoT) supervision has proven effective for enhancing their reasoning abilities. However, obtaining reliable and accurate reasoning supervision remains a significant challenge. We…

Computation and Language · Computer Science 2025-10-21 Dongwon Jung , Wenxuan Zhou , Muhao Chen

Predicting material properties is crucial for designing better batteries, semiconductors, and medical devices. Deep learning helps scientists quickly find promising materials by predicting their energy, forces, and stresses. Companies scale…

Machine Learning · Computer Science 2025-09-29 Akshay Trikha , Kyle Chu , Advait Gosai , Parker Szachta , Eric Weiner

Large language models (LLMs) with reasoning capabilities have fueled a compelling narrative that reasoning universally improves performance across language tasks. We test this claim through a comprehensive evaluation of 504 configurations…

Computation and Language · Computer Science 2026-03-02 Donghao Huang , Zhaoxia Wang

Predicting changes from scaling advanced AI systems is a desirable property for engineers, economists, governments and industry alike, and, while a well-established literature exists on how pretraining performance scales, predictable…

LLM evaluation benchmarks have traditionally separated the testing of knowledge/reasoning capabilities from instruction following. In this work, we study the interaction between knowledge and instruction following, and observe that LLMs…

Computation and Language · Computer Science 2025-05-26 Rudra Murthy , Praveen Venkateswaran , Prince Kumar , Danish Contractor

While large language models (LLMs) have demonstrated impressive capabilities across various natural language processing tasks by acquiring rich factual knowledge from their broad training data, their ability to synthesize and logically…

Computation and Language · Computer Science 2024-07-31 Tianshi Zheng , Jiaxin Bai , Yicheng Wang , Tianqing Fang , Yue Guo , Yauwai Yim , Yangqiu Song

Many software development platforms now support LLM-driven programming, or "vibe coding", a technique that allows one to specify programs in natural language and iterate from observed behavior, all without directly editing source code.…

Human-Computer Interaction · Computer Science 2026-03-17 Sverrir Thorgeirsson , Theo B. Weidmann , Zhendong Su

In this paper, we ask: what truly determines the effectiveness of RL training data for enhancing language models' reasoning capabilities? While recent advances like o1, Deepseek R1, and Kimi1.5 demonstrate RL's potential, the lack of…

Machine Learning · Computer Science 2025-02-18 Xuefeng Li , Haoyang Zou , Pengfei Liu

Test-time compute scaling has demonstrated the ability to improve the performance of reasoning language models by generating longer chain-of-thought (CoT) sequences. However, this increase in performance comes with a significant increase in…

Artificial Intelligence · Computer Science 2025-09-24 Adarsha Balaji , Le Chen , Rajeev Thakur , Franck Cappello , Sandeep Madireddy

Rule-based adaptation is a foundational approach to self-adaptation, characterized by its human readability and rapid response. However, building high-performance and robust adaptation rules is often a challenge because it essentially…

Computation and Language · Computer Science 2024-07-03 Yusei Ishimizu , Jialong Li , Jinglue Xu , Jinyu Cai , Hitoshi Iba , Kenji Tei

Scaling laws enable the optimal selection of data amount and language model size, yet the impact of the data unit, the token, on this relationship remains underexplored. In this work, we systematically investigate how the information…

Computation and Language · Computer Science 2026-05-27 Tomasz Limisiewicz , Artidoro Pagnoni , Srini Iyer , Mike Lewis , Sachin Mehta , Alisa Liu , Margaret Li , Gargi Ghosh , Luke Zettlemoyer

With LLMs shifting their role from statistical modeling of language to serving as general-purpose AI agents, how should LLM evaluations change? Arguably, a key ability of an AI agent is to flexibly combine, as needed, the basic skills it…

Computation and Language · Computer Science 2023-10-27 Dingli Yu , Simran Kaur , Arushi Gupta , Jonah Brown-Cohen , Anirudh Goyal , Sanjeev Arora

Instruction Fine-Tuning (IFT) significantly enhances the zero-shot capabilities of pretrained Large Language Models (LLMs). While coding data is known to boost LLM reasoning abilities during pretraining, its role in activating internal…

Artificial Intelligence · Computer Science 2024-12-13 Xinlu Zhang , Zhiyu Zoey Chen , Xi Ye , Xianjun Yang , Lichang Chen , William Yang Wang , Linda Ruth Petzold
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