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In the early days of machine learning (ML), the emphasis was on developing complex algorithms to achieve best predictive performance. To understand and explain the model results, one had to rely on post hoc explainability techniques, which…

Machine Learning · Statistics 2023-05-26 Linwei Hu , Vijayan N. Nair , Agus Sudjianto , Aijun Zhang , Jie Chen

Modern Foundation Models (FMs) are typically trained on corpora spanning a wide range of different data modalities, topics and downstream tasks. Utilizing these models can be very computationally expensive and is out of reach for most…

Machine Learning · Computer Science 2025-06-09 Andrey Zhmoginov , Jihwan Lee , Mark Sandler

In engineering design, navigating complex decision-making landscapes demands a thorough exploration of the design, performance, and constraint spaces, often impeded by resource-intensive simulations. Data-driven methods can mitigate this…

Computational Engineering, Finance, and Science · Computer Science 2024-01-17 Cyril Picard , Faez Ahmed

The Transformer architecture has become a dominant choice in many domains, such as natural language processing and computer vision. Yet, it has not achieved competitive performance on popular leaderboards of graph-level prediction compared…

Machine Learning · Computer Science 2021-11-25 Chengxuan Ying , Tianle Cai , Shengjie Luo , Shuxin Zheng , Guolin Ke , Di He , Yanming Shen , Tie-Yan Liu

Most tabular-data generators match marginal statistics yet ignore causal structure, leading downstream models to learn spurious or unfair patterns. We present TabSCM, a mixed-type generator that preserves those causal dependencies. Starting…

Machine Learning · Computer Science 2026-04-27 Sven Jacob , Bardh Prenkaj , Weijia Shao , Gjergji Kasneci

Recent data-efficient molecular generation approaches exploit graph grammars to introduce interpretability into the generative models. However, grammar learning therein relies on expert annotation or unreliable heuristics for algorithmic…

Artificial Intelligence · Computer Science 2025-05-30 Michael Sun , Weize Yuan , Gang Liu , Wojciech Matusik , Jie Chen

A foundation model like GPT elicits many emergent abilities, owing to the pre-training with broad inclusion of data and the use of the powerful Transformer architecture. While foundation models in natural languages are prevalent, can we…

Machine Learning · Computer Science 2025-06-18 Ziyuan Tang , Jie Chen

Predicting multiple real-world tasks in a single model often requires a particularly diverse feature space. Multimodal (MM) models aim to extract the synergistic predictive potential of multiple data types to create a shared feature space…

Machine Learning · Computer Science 2023-11-07 Vinitra Swamy , Malika Satayeva , Jibril Frej , Thierry Bossy , Thijs Vogels , Martin Jaggi , Tanja Käser , Mary-Anne Hartley

We present TabPFN, a trained Transformer that can do supervised classification for small tabular datasets in less than a second, needs no hyperparameter tuning and is competitive with state-of-the-art classification methods. TabPFN performs…

Machine Learning · Computer Science 2023-09-19 Noah Hollmann , Samuel Müller , Katharina Eggensperger , Frank Hutter

Graph Neural Networks (GNNs) have advanced significantly in handling graph-structured data, but a comprehensive framework for evaluating explainability remains lacking. Existing evaluation frameworks primarily involve post-hoc explanations,…

Machine Learning · Computer Science 2026-05-18 Magdalena Proszewska , N. Siddharth

The analysis of tabular data has traditionally been dominated by gradient-boosted decision trees (GBDTs), known for their proficiency with mixed categorical and numerical features. However, recent deep learning innovations are challenging…

Machine Learning · Computer Science 2025-03-26 Anton Frederik Thielmann , Manish Kumar , Christoph Weisser , Arik Reuter , Benjamin Säfken , Soheila Samiee

Interpretability has become a necessary feature for machine learning models deployed in critical scenarios, e.g. legal system, healthcare. In these situations, algorithmic decisions may have (potentially negative) long-lasting effects on…

Machine Learning · Computer Science 2021-12-21 An-phi Nguyen , Maria Rodriguez Martinez

We propose a novel high-performance and interpretable canonical deep tabular data learning architecture, TabNet. TabNet uses sequential attention to choose which features to reason from at each decision step, enabling interpretability and…

Machine Learning · Computer Science 2020-12-10 Sercan O. Arik , Tomas Pfister

Link prediction is a fundamental task in graph machine learning with widespread applications such as recommendation systems, drug discovery, knowledge graphs, etc. In the foundation model era, how to develop universal link prediction…

Machine Learning · Computer Science 2026-02-10 Tianyin Liao , Chunyu Hu , Yicheng Sui , Xingxuan Zhang , Peng Cui , Jianxin Li , Ziwei Zhang

Predictive models are being increasingly used across a wide range of domains, including safety-critical applications such as medical diagnosis and criminal justice. Reliable uncertainty estimation is a crucial task in such settings. Tabular…

Machine Learning · Computer Science 2025-09-15 Madhushan Ramalingam

Graph foundation models (GFMs) seek transferable representations across graph domains but are limited by structural heterogeneity and incompatible node feature spaces. We propose Structure-Centric Graph Foundation Models (SCGFM), which…

Machine Learning · Computer Science 2026-05-12 Xiaodong He , Haolan He , Ruiyi Fang , Ming Sun , Zhao Kang

Tabular foundation models represent a growing paradigm in structured data learning, extending the benefits of large-scale pretraining to tabular domains. However, their adoption remains limited due to heterogeneous preprocessing pipelines,…

Machine Learning · Computer Science 2025-12-03 Aditya Tanna , Pratinav Seth , Mohamed Bouadi , Utsav Avaiya , Vinay Kumar Sankarapu

Deep knowledge tracing models have achieved significant breakthroughs in modeling student learning trajectories. However, these architectures require substantial training time and are prone to overfitting on datasets with short sequences.…

Machine Learning · Computer Science 2026-04-28 Mounir Lbath , Alexandre Parésy , Abdelkayoum Kaddouri , Abdelrahman Zighem , Jill-Jênn Vie

We observe that existing model interpretation methods generally ignore the baseline, and such neglect often results in imprecise or even incorrect interpretation. In this paper, we reformulate the task of model interpretation and the…

Computer Vision and Pattern Recognition · Computer Science 2026-05-27 Yongjin Cui , Xiaohui Fan

Recent work in deep learning has opened new possibilities for solving classical algorithmic tasks using end-to-end learned models. In this work, we investigate the fundamental task of solving linear systems, particularly those that are…

Machine Learning · Computer Science 2025-11-19 Pietro Sittoni , Francesco Tudisco