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In this work, we present a general purpose deep neural network package for representing energies, forces, dipole moments, and polarizabilities of atomistic systems. This so-called recursively embedded atom neural network model takes both…

Chemical Physics · Physics 2022-04-06 Yaolong Zhang , Junfan Xia , Bin Jiang

Interpretability is central for scientific machine learning, as understanding \emph{why} models make predictions enables hypothesis generation and validation. While tabular foundation models show strong performance, existing explanation…

Machine Learning · Computer Science 2026-04-01 Luan Borges Teodoro Reis Sena , Francisco Galuppo Azevedo

While most ML models expect independent and identically distributed data, this assumption is often violated in real-world scenarios due to distribution shifts, resulting in the degradation of machine learning model performance. Until now,…

Machine Learning · Computer Science 2024-11-19 Kai Helli , David Schnurr , Noah Hollmann , Samuel Müller , Frank Hutter

Tabular foundation models, such as TabPFNv2 and TabICL, have recently dethroned gradient-boosted trees at the top of predictive benchmarks, demonstrating the value of in-context learning for tabular data. We introduce TabICLv2, a new…

Machine Learning · Computer Science 2026-02-12 Jingang Qu , David Holzmüller , Gaël Varoquaux , Marine Le Morvan

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

Deep model fusion is an emerging technique that unifies the predictions or parameters of several deep neural networks into a single better-performing model in a cost-effective and data-efficient manner. Although a variety of deep model…

Machine Learning · Computer Science 2025-12-05 Anke Tang , Li Shen , Yong Luo , Enneng Yang , Han Hu , Lefei Zhang , Bo Du , Dacheng Tao

Deep learning methods have demonstrated outstanding performances on classification and regression tasks on homogeneous data types (e.g., image, audio, and text data). However, tabular data still pose a challenge, with classic machine…

Machine Learning · Computer Science 2023-11-15 Antonio Briola , Yuanrong Wang , Silvia Bartolucci , Tomaso Aste

There is an increasing interest in the application of deep learning architectures to tabular data. One of the state-of-the-art solutions is TabTransformer which incorporates an attention mechanism to better track relationships between…

Machine Learning · Computer Science 2022-01-04 Radostin Cholakov , Todor Kolev

Despite their dominance in vision and language, deep neural networks often underperform relative to tree-based models on tabular data. To bridge this gap, we incorporate five key inductive biases into deep learning: robustness to irrelevant…

Machine Learning · Statistics 2026-03-24 Kry Yik Chau Lui , Cheng Chi , Kishore Basu , Yanshuai Cao

Topological deep learning is a rapidly growing field that pertains to the development of deep learning models for data supported on topological domains such as simplicial complexes, cell complexes, and hypergraphs, which generalize many…

We introduce MixFunn, a novel neural network architecture designed to solve differential equations with enhanced precision, interpretability, and generalization capability. The architecture comprises two key components: the mixed-function…

Machine Learning · Computer Science 2025-03-31 Tiago de Souza Farias , Gubio Gomes de Lima , Jonas Maziero , Celso Jorge Villas-Boas

Building predictive models for tabular data presents fundamental challenges, notably in scaling consistently, i.e., more resources translating to better performance, and generalizing systematically beyond the training data distribution.…

Recent advances in machine learning have led to a surge in adoption of neural networks for various tasks, but lack of interpretability remains an issue for many others in which an understanding of the features influencing the prediction is…

We introduce a multimodal deep learning framework, Prescriptive Neural Networks (PNNs), that combines ideas from optimization and machine learning, and is, to the best of our knowledge, the first prescriptive method to handle multimodal…

Machine Learning · Computer Science 2025-01-27 Dimitris Bertsimas , Lisa Everest , Vasiliki Stoumpou

Relational databases, organized into tables connected by primary-foreign key relationships, are a common format for organizing data. Making predictions on relational data often involves transforming them into a flat tabular format through…

Databases · Computer Science 2025-04-08 Veronica Lachi , Antonio Longa , Beatrice Bevilacqua , Bruno Lepri , Andrea Passerini , Bruno Ribeiro

Session-based recommendations which predict the next action by understanding a user's interaction behavior with items within a relatively short ongoing session have recently gained increasing popularity. Previous research has focused on…

Information Retrieval · Computer Science 2023-10-23 Eunkyu Oh , Taehun Kim

Many organizations rely on data from government and third-party sources, and those sources rarely follow the same data formatting. This introduces challenges in integrating data from multiple sources or aligning external sources with…

Databases · Computer Science 2023-12-27 Arash Dargahi Nobari , Davood Rafiei

This paper attempts to analyze the effectiveness of deep learning for tabular data processing. It is believed that decision trees and their ensembles is the leading method in this domain, and deep neural networks must be content with…

Machine Learning · Computer Science 2021-12-08 Ivan Bondarenko

Generative modelling is a demanding test of foundation models, because it requires robust, holistic representation learning for a given data modality, rather than optimisation for a supervised prediction target alone. While recent work on…

Machine Learning · Computer Science 2026-05-12 Xiangjian Jiang , Mingxuan Liu , Nikola Simidjievski , Tassilo Klein , Mateja Jamnik

As Artificial Intelligence (AI) integrates deeper into diverse sectors, the quest for powerful models has intensified. While significant strides have been made in boosting model capabilities and their applicability across domains, a glaring…

Machine Learning · Computer Science 2023-10-05 Shiyun Wa , Xinai Lu , Minjuan Wang