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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

Fine-tuning tabular foundation models (TFMs) under data scarcity is challenging, as early stopping on even scarcer validation data often fails to capture true generalization performance. We propose CausalMixFT, a method that enhances…

Machine Learning · Computer Science 2026-01-22 Magnus Bühler , Lennart Purucker , Frank Hutter

Imbalanced data occurs in a wide range of scenarios. The skewed distribution of the target variable elicits bias in machine learning algorithms. One of the popular methods to combat imbalanced data is to artificially balance the data…

Machine Learning · Computer Science 2021-10-26 Firuz Kamalov , Ashraf Elnagar

Nonparametric estimation of the conditional distribution of a response given high-dimensional features is a challenging problem. It is important to allow not only the mean but also the variance and shape of the response density to change…

Machine Learning · Statistics 2013-12-05 Francesca Petralia , Joshua Vogelstein , David B. Dunson

Foundation models for computational pathology are expected to facilitate the development of high-performing, generalisable deep learning systems. However, in addition to biologically relevant features, current foundation models also capture…

Set prediction is about learning to predict a collection of unordered variables with unknown interrelations. Training such models with set losses imposes the structure of a metric space over sets. We focus on stochastic and underdefined…

Machine Learning · Computer Science 2021-02-23 David W. Zhang , Gertjan J. Burghouts , Cees G. M. Snoek

This paper presents a novel application of the Tabular Prior-Data Fitted Network (TabPFN) - a transformer-based foundation model for tabular data - to geotechnical site characterization problems defined in the GEOAI benchmark…

Machine Learning · Computer Science 2026-03-04 Taiga Saito , Yu Otake , Stephen Wu

We propose two nonparametric statistical tests of goodness of fit for conditional distributions: given a conditional probability density function $p(y|x)$ and a joint sample, decide whether the sample is drawn from $p(y|x)r_x(x)$ for some…

Machine Learning · Statistics 2020-07-01 Wittawat Jitkrittum , Heishiro Kanagawa , Bernhard Schölkopf

We propose a way of transforming the problem of conditional density estimation into a single nonparametric regression task via the introduction of auxiliary samples. This allows leveraging regression methods that work well in high…

Machine Learning · Statistics 2025-11-25 Alexander G. Reisach , Olivier Collier , Alex Luedtke , Antoine Chambaz

Heterogeneous tabular data poses unique challenges in generative modelling due to its fundamentally different underlying data structure compared to homogeneous modalities, such as images and text. Although previous research has sought to…

Machine Learning · Computer Science 2025-03-13 Xiangjian Jiang , Nikola Simidjievski , Mateja Jamnik

Tabular datasets are inherently heterogeneous, presenting significant challenges for developing pre-trained foundation models. The recently introduced transformer-based Tabular Prior-data Fitted Network v2 (TabPFN v2) achieves unprecedented…

Machine Learning · Computer Science 2025-06-12 Han-Jia Ye , Si-Yang Liu , Wei-Lun Chao

Geotechnical site characterisation relies on sparse, heterogeneous borehole data, where uncertainty quantification and interpretability matter as much as predictive accuracy. We evaluate TabPFN~\citep{Hollmann2025}, a tabular foundation…

Computational Engineering, Finance, and Science · Computer Science 2026-05-21 Taiga Saito , Yu Otake , Daijiro Mizutani , Stephen Wu

Learning conditional densities and identifying factors that influence the entire distribution are vital tasks in data-driven applications. Conventional approaches work mostly with summary statistics, and are hence inadequate for a…

Methodology · Statistics 2022-09-13 Chengliang Tang , Nathan Lenssen , Ying Wei , Tian Zheng

Regression problems are traditionally analyzed via univariate characteristics like the regression function, scale function and marginal density of regression errors. These characteristics are useful and informative whenever the association…

Statistics Theory · Mathematics 2008-12-18 Sam Efromovich

In recent years large model trained on huge amount of cross-modality data, which is usually be termed as foundation model, achieves conspicuous accomplishment in many fields, such as image recognition and generation. Though achieving great…

Computer Vision and Pattern Recognition · Computer Science 2023-08-02 Shiqi Yang , Atsushi Hashimoto , Yoshitaka Ushiku

Rock discontinuities critically govern the mechanical behavior and stability of rock masses. Their internal distributions remain largely unobservable and are typically inferred from surface-exposed discontinuities using generative…

Machine Learning · Computer Science 2025-12-02 Han Meng , Gang Mei , Hong Tian , Nengxiong Xu , Jianbing Peng

The problem of nonparametric estimation of the conditional density of a response, given a vector of explanatory variables, is classical and of prominent importance in many prediction problems since the conditional density provides a more…

Methodology · Statistics 2015-04-21 Catia Scricciolo

Prior-Data Fitted Networks (PFNs) represent a paradigm shift in tabular data prediction. We present the principles of this new paradigm and evaluate two PFNs for estimating the average treatment effect (ATE) of a binary treatment on a…

Transformers are often the go-to architecture to build foundation models that ingest a large amount of training data. But these models do not estimate the probability density distribution when trained on regression problems, yet obtaining…

Machine Learning · Computer Science 2024-07-23 Henry W. Leung , Jo Bovy , Joshua S. Speagle

State-of-the-art data stream mining has long drawn from ensembles of the Very Fast Decision Tree, a seminal algorithm honored with the 2015 KDD Test-of-Time Award. However, the emergence of large tabular models, i.e., transformers designed…

Machine Learning · Computer Science 2025-12-16 Afonso Lourenço , João Gama , Eric P. Xing , Goreti Marreiros
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