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Machine Learning Interatomic Potentials play a fundamental role in computational chemistry and materials science, enabling applications from molecular dynamics simulations to drug design and materials discovery. While recent approaches can…

Machine Learning · Computer Science 2026-05-12 Amir Masoud Nourollah , Irtaza Khalid , Stefano Leoni , Steven Schockaert

Compositional generalization is a basic and essential intellective capability of human beings, which allows us to recombine known parts readily. However, existing neural network based models have been proven to be extremely deficient in…

Artificial Intelligence · Computer Science 2020-10-27 Qian Liu , Shengnan An , Jian-Guang Lou , Bei Chen , Zeqi Lin , Yan Gao , Bin Zhou , Nanning Zheng , Dongmei Zhang

Modern neural machine translation (NMT) models have achieved competitive performance in standard benchmarks such as WMT. However, there still exist significant issues such as robustness, domain generalization, etc. In this paper, we study…

Computation and Language · Computer Science 2021-06-01 Yafu Li , Yongjing Yin , Yulong Chen , Yue Zhang

Data-to-text generation involves transforming structured data, often represented as predicate-argument tuples, into coherent textual descriptions. Despite recent advances, systems still struggle when confronted with unseen combinations of…

Computation and Language · Computer Science 2023-12-06 Xinnuo Xu , Ivan Titov , Mirella Lapata

NLP models have progressed drastically in recent years, according to numerous datasets proposed to evaluate performance. Questions remain, however, about how particular dataset design choices may impact the conclusions we draw about model…

Computation and Language · Computer Science 2023-10-27 Kaiser Sun , Adina Williams , Dieuwke Hupkes

Despite their practical success, modern seq2seq architectures are unable to generalize systematically on several SCAN tasks. Hence, it is not clear if SCAN-style compositional generalization is useful in realistic NLP tasks. In this work,…

Computation and Language · Computer Science 2021-09-17 Rahma Chaabouni , Roberto Dessì , Eugene Kharitonov

When writing programs, people have the ability to tackle a new complex task by decomposing it into smaller and more familiar subtasks. While it is difficult to measure whether neural program synthesis methods have similar capabilities, what…

Machine Learning · Computer Science 2023-10-31 Kensen Shi , Joey Hong , Manzil Zaheer , Pengcheng Yin , Charles Sutton

Leveraging the compositional nature of our world to expedite learning and facilitate generalization is a hallmark of human perception. In machine learning, on the other hand, achieving compositional generalization has proven to be an…

Machine Learning · Computer Science 2023-07-13 Thaddäus Wiedemer , Prasanna Mayilvahanan , Matthias Bethge , Wieland Brendel

This paper summarises the current state-of-the art in the study of compositionality in distributional semantics, and major challenges for this area. We single out generalised quantifiers and intensional semantics as areas on which to focus…

Computation and Language · Computer Science 2012-07-11 Daoud Clarke

In this paper, we propose a general framework for testing the conditional distribution equality in a two-sample problem, which is most relevant to covariate shift and causal discovery. Our framework is built on neural network-based…

Machine Learning · Computer Science 2025-11-27 Siming Zheng , Tong Wang , Meifang Lan , Yuanyuan Lin

Compositional generalization is the ability of a model to generalize to complex, previously unseen types of combinations of entities from just having seen the primitives. This type of generalization is particularly relevant to the semantic…

Computation and Language · Computer Science 2024-04-23 Amogh Mannekote

Compositional generalization requires models to produce novel configurations from familiar parts. In diffusion models, prior compositional generation methods typically assume that the relevant concepts or conditioning signals are already…

Machine Learning · Computer Science 2026-05-11 Zekun Wang , Anant Gupta , Tianyi Zhu , Christopher J. MacLellan

Compositional generalization-a key open challenge in modern machine learning-requires models to predict unknown combinations of known concepts. However, assessing compositional generalization remains a fundamental challenge due to the lack…

Machine Learning · Computer Science 2025-11-06 Giacomo Camposampiero , Pietro Barbiero , Michael Hersche , Roger Wattenhofer , Abbas Rahimi

Compositional generalization is a basic mechanism in human language learning, but current neural networks lack such ability. In this paper, we conduct fundamental research for encoding compositionality in neural networks. Conventional…

Computation and Language · Computer Science 2019-10-08 Yuanpeng Li , Liang Zhao , Jianyu Wang , Joel Hestness

Despite achieving tremendous success, existing deep learning models have exposed limitations in compositional generalization, the capability to learn compositional rules and apply them to unseen cases in a systematic manner. To tackle this…

Machine Learning · Computer Science 2020-10-23 Xinyun Chen , Chen Liang , Adams Wei Yu , Dawn Song , Denny Zhou

Compositional Generalization (CG) embodies the ability to comprehend novel combinations of familiar concepts, representing a significant cognitive leap in human intellectual advancement. Despite its critical importance, the deep neural…

Machine Learning · Computer Science 2024-05-21 Jingwen Fu , Zhizheng Zhang , Yan Lu , Nanning Zheng

In tasks like semantic parsing, instruction following, and question answering, standard deep networks fail to generalize compositionally from small datasets. Many existing approaches overcome this limitation with model architectures that…

Computation and Language · Computer Science 2023-07-06 Ekin Akyürek , Jacob Andreas

Neural networks can be powerful function approximators, which are able to model high-dimensional feature distributions from a subset of examples drawn from the target distribution. Naturally, they perform well at generalizing within the…

Machine Learning · Computer Science 2021-08-06 Aaron Eisermann , Jae Hee Lee , Cornelius Weber , Stefan Wermter

Standard methods in deep learning for natural language processing fail to capture the compositional structure of human language that allows for systematic generalization outside of the training distribution. However, human learners readily…

Machine Learning · Computer Science 2019-05-27 Jake Russin , Jason Jo , Randall C. O'Reilly , Yoshua Bengio

Systematic generalization refers to the capacity to understand and generate novel combinations from known components. Despite recent progress by large language models (LLMs) across various domains, these models often fail to extend their…

Artificial Intelligence · Computer Science 2026-02-27 Philipp Mondorf , Shijia Zhou , Monica Riedler , Barbara Plank