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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

Can neural networks systematically capture discrete, compositional task structure despite their continuous, distributed nature? The impressive capabilities of large-scale neural networks suggest that the answer to this question is yes.…

Machine Learning · Computer Science 2025-10-27 Florian Redhardt , Yassir Akram , Simon Schug

Diffusion models are capable of generating photo-realistic images that combine elements which likely do not appear together in the training set, demonstrating the ability to \textit{compositionally generalize}. Nonetheless, the precise…

Artificial Intelligence · Computer Science 2024-10-14 Qiyao Liang , Ziming Liu , Mitchell Ostrow , Ila Fiete

To process novel sentences, language models (LMs) must generalize compositionally -- combine familiar elements in new ways. What aspects of a model's structure promote compositional generalization? Focusing on transformers, we test the…

Computation and Language · Computer Science 2024-04-12 Jackson Petty , Sjoerd van Steenkiste , Ishita Dasgupta , Fei Sha , Dan Garrette , Tal Linzen

In recent years, it has been shown empirically that standard disentangled latent variable models do not support robust compositional learning in the visual domain. Indeed, in spite of being designed with the goal of factorising datasets…

Computer Vision and Pattern Recognition · Computer Science 2024-12-30 Milton L. Montero , Jeffrey S. Bowers , Gaurav Malhotra

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

Machine learning models of vastly different modalities and architectures are being trained to predict the behavior of molecules, materials, and proteins. However, it remains unclear whether they learn similar internal representations of…

Machine Learning · Computer Science 2025-12-04 Sathya Edamadaka , Soojung Yang , Ju Li , Rafael Gómez-Bombarelli

Image captioning models are usually evaluated on their ability to describe a held-out set of images, not on their ability to generalize to unseen concepts. We study the problem of compositional generalization, which measures how well a…

Machine Learning · Computer Science 2019-11-12 Mitja Nikolaus , Mostafa Abdou , Matthew Lamm , Rahul Aralikatte , Desmond Elliott

Large monolithic generative models trained on massive amounts of data have become an increasingly dominant approach in AI research. In this paper, we argue that we should instead construct large generative systems by composing smaller…

Machine Learning · Computer Science 2024-06-05 Yilun Du , Leslie Kaelbling

Compositional generalization is a key facet of human cognition, but lacking in current AI tools such as vision-language models. Previous work examined whether a compositional tensor-based sentence semantics can overcome the challenge, but…

Artificial Intelligence · Computer Science 2025-09-12 Hala Hawashin , Mina Abbaszadeh , Nicholas Joseph , Beth Pearson , Martha Lewis , Mehrnoosh sadrzadeh

Mechanistic interpretability aims to explain neural model behaviour by reverse-engineering learned computational structure into human-understandable components. Without a formal framework, however, mechanistic explanations cannot be…

Machine Learning · Computer Science 2026-05-12 Ward Gauderis , Thomas Dooms , Steven T. Holmer , Kola Ayonrinde , Geraint A. Wiggins

Image-text representation learning forms a cornerstone in vision-language models, where pairs of images and textual descriptions are contrastively aligned in a shared embedding space. Since visual and textual concepts are naturally…

Computer Vision and Pattern Recognition · Computer Science 2025-03-04 Avik Pal , Max van Spengler , Guido Maria D'Amely di Melendugno , Alessandro Flaborea , Fabio Galasso , Pascal Mettes

Out-of-distribution generalization capabilities of sequence-to-sequence models can be studied from the lens of two crucial forms of generalization: length generalization -- the ability to generalize to longer sequences than ones seen during…

Machine Learning · Computer Science 2025-05-29 Kartik Ahuja , Amin Mansouri

Systematic compositionality is the ability to recombine meaningful units with regular and predictable outcomes, and it's seen as key to humans' capacity for generalization in language. Recent work has studied systematic compositionality in…

Computation and Language · Computer Science 2018-07-20 João Loula , Marco Baroni , Brenden M. Lake

In-context learning has shown great success in i.i.d semantic parsing splits, where the training and test sets are drawn from the same distribution. In this setup, models are typically prompted with demonstrations that are similar to the…

Computation and Language · Computer Science 2023-06-27 Itay Levy , Ben Bogin , Jonathan Berant

Composing autoregressive models remains a core challenge in understanding how large language models can combine behaviors or skills learned across tasks. We introduce a new and principled composition strategy for autoregressive systems,…

Machine Learning · Computer Science 2026-05-28 Aakash Kumar , Maria Sofia Bucarelli , Emanuele Natale

Many complex tasks can be decomposed into simpler, independent parts. Discovering such underlying compositional structure has the potential to enable compositional generalization. Despite progress, our most powerful systems struggle to…

Due to the increased complexity of software development projects more and more systems are described by models. The sheer size makes it impractical to describe these systems by a single model. Instead many models are developed that provide…

Software Engineering · Computer Science 2014-09-24 Christoph Herrmann , Holger Krahn , Bernhard Rumpe , Martin Schindler , Steven Völkel

Reasoning, the ability to logically draw conclusions from existing knowledge, is a hallmark of human. Together with perception, they constitute the two major themes of artificial intelligence. While deep learning has pushed the limit of…

Artificial Intelligence · Computer Science 2024-10-18 Zhaocheng Zhu

The rise of large-scale multimodal models has paved the pathway for groundbreaking advances in generative modeling and reasoning, unlocking transformative applications in a variety of complex tasks. However, a pressing question that remains…

Computation and Language · Computer Science 2024-04-19 Semih Yagcioglu , Osman Batur İnce , Aykut Erdem , Erkut Erdem , Desmond Elliott , Deniz Yuret