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Accurate molecular property prediction is central to drug discovery, catalysis, and process design, yet real-world applications are often limited by small datasets. Molecular foundation models provide a promising direction by learning…

Machine Learning · Computer Science 2026-04-21 Karim K. Ben Hicham , Jan G. Rittig , Martin Grohe , Alexander Mitsos

Prior-Data Fitted Networks (PFNs) enable amortized Bayesian inference in a single forward pass, yet their internal representations remain opaque. It is unknown whether PFNs encode identifiable Bayesian structure or merely memorize…

Machine Learning · Computer Science 2026-05-14 Kaustubh Sharma , Srijan Tiwari , Ojasva Nema , Parikshit Pareek

Deep learning (DL) models for tabular data problems (e.g. classification, regression) are currently receiving increasingly more attention from researchers. However, despite the recent efforts, the non-DL algorithms based on gradient-boosted…

Machine Learning · Computer Science 2023-10-27 Yury Gorishniy , Ivan Rubachev , Nikolay Kartashev , Daniil Shlenskii , Akim Kotelnikov , Artem Babenko

Graph foundation models face several fundamental challenges including transferability across datasets and data scarcity, which calls into question the very feasibility of graph foundation models. However, despite similar challenges, the…

Machine Learning · Computer Science 2026-02-13 Dmitry Eremeev , Oleg Platonov , Gleb Bazhenov , Artem Babenko , Liudmila Prokhorenkova

Pretrained Transformers demonstrate remarkable in-context learning (ICL) capabilities, enabling them to adapt to new tasks from demonstrations without parameter updates. However, theoretical studies often rely on simplified architectures…

Machine Learning · Statistics 2026-02-06 Samet Demir , Zafer Dogan

Neural networks often struggle with high-dimensional but small sample-size tabular datasets. One reason is that current weight initialisation methods assume independence between weights, which can be problematic when there are insufficient…

Machine Learning · Computer Science 2024-08-20 Andrei Margeloiu , Nikola Simidjievski , Pietro Lio , Mateja Jamnik

Transductive learning is a supervised machine learning task in which, unlike in traditional inductive learning, the unlabelled data that require labelling are a finite set and are available at training time. Similarly to inductive learning…

Machine Learning · Computer Science 2025-07-31 Lorenzo Volpi , Alejandro Moreo , Fabrizio Sebastiani

Recent studies have shown that large language models (LLMs), when customized with post-training on tabular data, can acquire general tabular in-context learning (TabICL) capabilities. These models are able to transfer effectively across…

Computation and Language · Computer Science 2025-02-06 Xumeng Wen , Shun Zheng , Zhen Xu , Yiming Sun , Jiang Bian

Tabular foundation models such as TabPFN and TabICL already produce full predictive distributions, yet the benchmarks used to evaluate them (TabArena, TALENT, and others) still rely almost exclusively on point-estimate metrics (RMSE,…

Machine Learning · Computer Science 2026-03-31 Jonas Landsgesell , Pascal Knoll

Deep learning has achieved impressive performance in many domains, such as computer vision and natural language processing, but its advantage over classical shallow methods on tabular datasets remains questionable. It is especially…

Machine Learning · Computer Science 2023-08-25 Witold Wydmański , Oleksii Bulenok , Marek Śmieja

Diffusion models achieve strong generative performance but remain slow at inference due to the need for repeated full-model denoising passes. We present Token-Adaptive Predictor (TAP), a training-free, probe-driven framework that adaptively…

Computer Vision and Pattern Recognition · Computer Science 2026-03-05 Haowei Zhu , Tingxuan Huang , Xing Wang , Tianyu Zhao , Jiexi Wang , Weifeng Chen , Xurui Peng , Fangmin Chen , Junhai Yong , Bin Wang

Despite the ubiquity of tabular data in high-stakes domains, traditional deep learning architectures often struggle to match the performance of gradient-boosted decision trees while maintaining scientific interpretability. Standard neural…

Machine Learning · Computer Science 2026-01-29 Fang Li

Training large transformer models from scratch for a target task requires lots of data and is computationally demanding. The usual practice of transfer learning overcomes this challenge by initializing the model with weights of a pretrained…

Deep learning methods have advanced quickly in brain imaging analysis over the past few years, but they are usually restricted by the limited labeled data. Pre-trained model on unlabeled data has presented promising improvement in feature…

Neurons and Cognition · Quantitative Biology 2024-08-22 Jinlong Hu , Yangmin Huang , Nan Wang , Shoubin Dong

Data in tabular format is frequently occurring in real-world applications. Graph Neural Networks (GNNs) have recently been extended to effectively handle such data, allowing feature interactions to be captured through representation…

Machine Learning · Computer Science 2024-08-14 Amr Alkhatib , Sofiane Ennadir , Henrik Boström , Michalis Vazirgiannis

Data preprocessing is a crucial step in the machine learning process that transforms raw data into a more usable format for downstream ML models. However, it can be costly and time-consuming, often requiring the expertise of domain experts.…

Databases · Computer Science 2023-08-23 Peng Li , Zhiyi Chen , Xu Chu , Kexin Rong

Many real-world applications of tabular data involve using historic events to predict properties of new ones, for example whether a credit card transaction is fraudulent or what rating a customer will assign a product on a retail platform.…

Machine Learning · Computer Science 2024-11-04 Alex Stein , Samuel Sharpe , Doron Bergman , Senthil Kumar , C. Bayan Bruss , John Dickerson , Tom Goldstein , Micah Goldblum

Tabular data is widely utilized in various machine learning tasks. Current tabular learning research predominantly focuses on closed environments, while in real-world applications, open environments are often encountered, where distribution…

Machine Learning · Computer Science 2025-06-03 Zi-Jian Cheng , Zi-Yi Jia , Zhi Zhou , Yu-Feng Li , Lan-Zhe Guo

Tabular deep-learning methods require embedding numerical and categorical input features into high-dimensional spaces before processing them. Existing methods deal with this heterogeneous nature of tabular data by employing separate…

Machine Learning · Computer Science 2025-02-18 Boshko Koloski , Andrei Margeloiu , Xiangjian Jiang , Blaž Škrlj , Nikola Simidjievski , Mateja Jamnik

We describe a quantum-assisted machine learning (QAML) method in which multivariate data is encoded into quantum states in a Hilbert space whose dimension is exponentially large in the length of the data vector. Learning in this space…

Quantum Physics · Physics 2021-10-13 Michael L. Wall , Giuseppe D'Aguanno