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Discovery of high-performance materials and molecules requires identifying extremes with property values that fall outside the known distribution. Therefore, the ability to extrapolate to out-of-distribution (OOD) property values is…

Machine Learning · Computer Science 2025-02-11 Nofit Segal , Aviv Netanyahu , Kevin P. Greenman , Pulkit Agrawal , Rafael Gomez-Bombarelli

Large language models (LLMs) have achieved impressive human-like performance across various reasoning tasks. However, their mastery of underlying inferential rules still falls short of human capabilities. To investigate this, we propose a…

Computation and Language · Computer Science 2024-06-24 Siyuan Wang , Zhongyu Wei , Yejin Choi , Xiang Ren

Large Language Models (LLMs) are becoming increasingly popular in pervasive computing due to their versatility and strong performance. However, despite their ubiquitous use, the exact mechanisms underlying their outstanding performance…

Computation and Language · Computer Science 2026-02-02 Alhassan Abdelhalim , Janick Edinger , Sören Laue , Michaela Regneri

Large Language Models (LLMs) represent a landmark achievement in Artificial Intelligence (AI), demonstrating unprecedented proficiency in procedural tasks such as text generation, code completion, and conversational coherence. These…

Artificial Intelligence · Computer Science 2025-05-07 Schaun Wheeler , Olivier Jeunen

The scaling law, a cornerstone of Large Language Model (LLM) development, predicts improvements in model performance with increasing computational resources. Yet, while empirically validated, its theoretical underpinnings remain poorly…

Machine Learning · Computer Science 2026-02-03 Chiwun Yang

Large Language Models (LLMs) have reshaped our world with significant advancements in science, engineering, and society through applications ranging from scientific discoveries and medical diagnostics to Chatbots. Despite their ubiquity and…

Artificial Intelligence · Computer Science 2025-08-26 Kushal Raj Bhandari , Pin-Yu Chen , Jianxi Gao

Detecting out-of-distribution (OOD) samples is essential when deploying machine learning models in open-world scenarios. Zero-shot OOD detection, requiring no training on in-distribution (ID) data, has been possible with the advent of…

Machine Learning · Computer Science 2024-06-04 Chentao Cao , Zhun Zhong , Zhanke Zhou , Yang Liu , Tongliang Liu , Bo Han

Deep learning has been demonstrated with tremendous success in recent years. Despite so, its performance in practice often degenerates drastically when encountering out-of-distribution (OoD) data, i.e. training and test data are sampled…

Computer Vision and Pattern Recognition · Computer Science 2024-10-30 Haoyue Bai

Out-of-distribution (OOD) learning often relies heavily on statistical approaches or predefined assumptions about OOD data distributions, hindering their efficacy in addressing multifaceted challenges of OOD generalization and OOD detection…

Machine Learning · Computer Science 2024-08-16 Haoyue Bai , Xuefeng Du , Katie Rainey , Shibin Parameswaran , Yixuan Li

Large language models (LLMs) have shown promising abilities of in-context learning (ICL), adapting swiftly to new tasks with only few-shot demonstrations. However, current few-shot methods heavily depend on high-quality, query-specific…

Computation and Language · Computer Science 2024-04-02 Wei He , Shichun Liu , Jun Zhao , Yiwen Ding , Yi Lu , Zhiheng Xi , Tao Gui , Qi Zhang , Xuanjing Huang

Recent studies have highlighted the limitations of large language models in mathematical reasoning, particularly their inability to capture the underlying logic. Inspired by meta-learning, we propose that models should acquire not only…

Computation and Language · Computer Science 2024-12-19 Kejie Chen , Lin Wang , Qinghai Zhang , Renjun Xu

Machine unlearning aims to solve the problem of removing the influence of selected training examples from a learned model. Despite the increasing attention to this problem, it remains an open research question how to evaluate unlearning in…

Machine Learning · Computer Science 2024-11-08 Teodora Baluta , Pascal Lamblin , Daniel Tarlow , Fabian Pedregosa , Gintare Karolina Dziugaite

In supervised machine learning, the assumption that training data is labelled correctly is not always satisfied. In this paper, we investigate an instance of labelling error for classification tasks in which the dataset is corrupted with…

Sound · Computer Science 2020-02-13 Turab Iqbal , Yin Cao , Qiuqiang Kong , Mark D. Plumbley , Wenwu Wang

Prompts have been shown to be an effective method to adapt a frozen Pretrained Language Model (PLM) to perform well on downstream tasks. Prompts can be represented by a human-engineered word sequence or by a learned continuous embedding. In…

Computation and Language · Computer Science 2023-07-06 Jonathan Pilault , Can Liu , Mohit Bansal , Markus Dreyer

Despite impressive capabilities, LLMs' successes often rely on pattern-matching behaviors, yet these are also linked to OOD generalization failures in compositional tasks. However, behavioral studies commonly employ task setups that allow…

Machine Learning · Computer Science 2026-03-03 Hoyeon Chang , Jinho Park , Hanseul Cho , Sohee Yang , Miyoung Ko , Hyeonbin Hwang , Seungpil Won , Dohaeng Lee , Youbin Ahn , Minjoon Seo

Out-of-Distribution (OOD) Generalization aims to learn robust models that generalize well to various environments without fitting to distribution-specific features. Recent studies based on Lottery Ticket Hypothesis (LTH) address this…

Machine Learning · Computer Science 2023-10-26 Zhuo Huang , Muyang Li , Li Shen , Jun Yu , Chen Gong , Bo Han , Tongliang Liu

Ontologies are useful for automatic machine processing of domain knowledge as they represent it in a structured format. Yet, constructing ontologies requires substantial manual effort. To automate part of this process, large language models…

Machine Learning · Computer Science 2024-11-01 Andy Lo , Albert Q. Jiang , Wenda Li , Mateja Jamnik

Machine learning systems perform well on pattern matching tasks, but their ability to perform algorithmic or logical reasoning is not well understood. One important reasoning capability is algorithmic extrapolation, in which models trained…

Machine Learning · Computer Science 2022-10-18 Arpit Bansal , Avi Schwarzschild , Eitan Borgnia , Zeyad Emam , Furong Huang , Micah Goldblum , Tom Goldstein

Compositional generalization tests are often used to estimate the compositionality of LLMs. However, such tests have the following limitations: (1) they only focus on the output results without considering LLMs' understanding of sample…

Artificial Intelligence · Computer Science 2026-05-01 Ziyao Xu , Cong Wang , Houfeng Wang

In real-world material research, machine learning (ML) models are usually expected to predict and discover novel exceptional materials that deviate from the known materials. It is thus a pressing question to provide an objective evaluation…

Materials Science · Physics 2024-01-17 Sadman Sadeed Omee , Nihang Fu , Rongzhi Dong , Ming Hu , Jianjun Hu