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A widely recognized limitation of molecular prediction models is their reliance on structures observed in the training data, resulting in poor generalization to out-of-distribution compounds. Yet in drug discovery, the compounds most…

Machine Learning · Computer Science 2026-01-05 Jina Kim , Jeffrey Willette , Bruno Andreis , Sung Ju Hwang

One-shot decision making is required in situations in which we can evaluate a fixed number of solution candidates but do not have any possibility for further, adaptive sampling. Such settings are frequently encountered in neural network…

Neural and Evolutionary Computing · Computer Science 2019-12-23 Jakob Bossek , Pascal Kerschke , Aneta Neumann , Frank Neumann , Carola Doerr

Effective convolutional neural networks are trained on large sets of labeled data. However, creating large labeled datasets is a very costly and time-consuming task. Semi-supervised learning uses unlabeled data to train a model with higher…

Computer Vision and Pattern Recognition · Computer Science 2016-06-16 Mehdi Sajjadi , Mehran Javanmardi , Tolga Tasdizen

Model selection is a strategy aimed at creating accurate and robust models. A key challenge in designing these algorithms is identifying the optimal model for classifying any particular input sample. This paper addresses this challenge and…

Machine Learning · Computer Science 2023-05-22 James Kotary , Vincenzo Di Vito , Ferdinando Fioretto

From observational data alone, a causal DAG is only identifiable up to Markov equivalence. Interventional data generally improves identifiability; however, the gain of an intervention strongly depends on the intervention target, that is,…

Methodology · Statistics 2014-06-03 Alain Hauser , Peter Bühlmann

Distributed ensemble learning (DEL) involves training multiple models at distributed learners, and then combining their predictions to improve performance. Existing related studies focus on DEL algorithm design and optimization but ignore…

Computer Science and Game Theory · Computer Science 2023-10-16 Chao Huang , Pengchao Han , Jianwei Huang

Learning with limited data is one of the biggest problems of machine learning. Current approaches to this issue consist in learning general representations from huge amounts of data before fine-tuning the model on a small dataset of…

Machine Learning · Computer Science 2023-02-22 Grégoire Mialon

Sequential experimental design to discover interventions that achieve a desired outcome is a key problem in various domains including science, engineering and public policy. When the space of possible interventions is large, making an…

Machine Learning · Computer Science 2023-08-17 Jiaqi Zhang , Louis Cammarata , Chandler Squires , Themistoklis P. Sapsis , Caroline Uhler

Few-shot learning has been extensively explored to address problems where the amount of labeled samples is very limited for some classes. In the semi-supervised few-shot learning setting, substantial quantities of unlabeled samples are…

Computer Vision and Pattern Recognition · Computer Science 2025-12-16 Souvik Maji , Rhythm Baghel , Pratik Mazumder

Robots need robust and flexible vision systems to perceive and reason about their environments beyond geometry. Most of such systems build upon deep learning approaches. As autonomous robots are commonly deployed in initially unknown…

Robotics · Computer Science 2024-10-15 Julius Rückin , Federico Magistri , Cyrill Stachniss , Marija Popović

In (\cite{zhang2014nonlinear,zhang2014nonlinear2}), we have viewed machine learning as a coding and dimensionality reduction problem, and further proposed a simple unsupervised dimensionality reduction method, entitled deep distributed…

Machine Learning · Computer Science 2015-01-29 Xiao-Lei Zhang

Tactical selection of experiments to estimate an underlying model is an innate task across various fields. Since each experiment has costs associated with it, selecting statistically significant experiments becomes necessary. Classic linear…

Optimization and Control · Mathematics 2021-03-30 Raj K. Velicheti , Amber Srivastava , Srinivasa M. Salapaka

State-of-the-art deep learning models are often trained with a large amount of costly labeled training data. However, requiring exhaustive manual annotations may degrade the model's generalizability in the limited-label regime.…

Computer Vision and Pattern Recognition · Computer Science 2022-08-25 Yanbei Chen , Massimiliano Mancini , Xiatian Zhu , Zeynep Akata

Experience-driven learning has emerged as a promising paradigm for enabling agents to improve from interaction trajectories by accumulating and reusing past experience. However, existing approaches are predominantly developed in textual…

Artificial Intelligence · Computer Science 2026-05-19 Xingyu Sui , Weixiang Zhao , Yongxin Tang , Yanyan Zhao , Yang Wu , Dandan Tu , Bing Qin

The ability to learn continuously from an incoming data stream without catastrophic forgetting is critical for designing intelligent systems. Many existing approaches to continual learning rely on stochastic gradient descent and its…

Machine Learning · Computer Science 2021-03-16 Sandeep Madireddy , Angel Yanguas-Gil , Prasanna Balaprakash

A novel semi-supervised learning technique is introduced based on a simple iterative learning cycle together with learned thresholding techniques and an ensemble decision support system. State-of-the-art model performance and increased…

Computer Vision and Pattern Recognition · Computer Science 2019-06-10 Robert Dupre , Jiri Fajtl , Vasileios Argyriou , Paolo Remagnin

Conventional Supervised Learning approaches focus on the mapping from input features to output labels. After training, the learnt models alone are adapted onto testing features to predict testing labels in isolation, with training data…

Machine Learning · Computer Science 2021-06-16 Yi Luo , Aiguo Chen , Bei Hui , Ke Yan

Supervised machine learning often requires large training sets to train accurate models, yet obtaining large amounts of labeled data is not always feasible. Hence, it becomes crucial to explore active learning methods for reducing the size…

Machine Learning · Computer Science 2024-04-16 Ashna Jose , Emilie Devijver , Massih-Reza Amini , Noel Jakse , Roberta Poloni

This work formulates the machine learning mechanism as a bi-level optimization problem. The inner level optimization loop entails minimizing a properly chosen loss function evaluated on the training data. This is nothing but the…

Machine Learning · Computer Science 2023-01-27 Maziar Raissi

The multicommodity capacitated fixed-charge network design problem has been extensively studied in the literature due to its wide range of applications. Despite the fact that many sophisticated solution methods exist today, finding…

Optimization and Control · Mathematics 2024-09-10 Charly Robinson La Rocca , Jean-François Cordeau , Emma Frejinger