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For applications in chemistry and physics, machine learning (ML) is generally used to solve one of three problems: interpolation, classification or clustering. These problems use information about physical systems in a certain range of…

Computational Physics · Physics 2019-07-23 Rodrigo A. Vargas-Hernández , Roman V. Krems

While there are many applications of ML to scientific problems that look promising, visuals can be deceiving. Using numerical analysis techniques, we rigorously quantify the accuracy, convergence rates, and generalization bounds of certain…

Machine Learning · Computer Science 2026-05-27 Alejandro Francisco Queiruga , Theo Gutman-Solo , Shuai Jiang

Learning from Demonstration depends on a robot learner generalising its learned model to unseen conditions, as it is not feasible for a person to provide a demonstration set that accounts for all possible variations in non-trivial tasks.…

Robotics · Computer Science 2019-03-05 Aran Sena , Brendan Michael , Matthew Howard

Machine learning models have been progressively used for predicting materials properties. These models can be built using pre-existing data and are useful for rapidly screening the physicochemical space of a material, which is…

Soft Condensed Matter · Physics 2024-09-17 Israrul H. Hashmi , Himanshu , Rahul Karmakar , Tarak K Patra

Machine learning models rely on various assumptions to attain high accuracy. One of the preliminary assumptions of these models is the independent and identical distribution, which suggests that the train and test data are sampled from the…

Machine Learning · Computer Science 2022-11-08 Paras Sheth , Raha Moraffah , K. Selçuk Candan , Adrienne Raglin , Huan Liu

Forecasting future outcomes from recent time series data is not easy, especially when the future data are different from the past (i.e. time series are under temporal drifts). Existing approaches show limited performances under data drifts,…

Machine Learning · Computer Science 2022-11-23 Jaehoon Lee , Chan Kim , Gyumin Lee , Haksoo Lim , Jeongwhan Choi , Kookjin Lee , Dongeun Lee , Sanghyun Hong , Noseong Park

Over the past decades, researchers and ML practitioners have come up with better and better ways to build, understand and improve the quality of ML models, but mostly under the key assumption that the training data is distributed…

Machine Learning · Computer Science 2019-10-14 Yeounoh Chung , Peter J. Haas , Eli Upfal , Tim Kraska

Modern machine learning tasks often require considering not just one but multiple objectives. For example, besides the prediction quality, this could be the efficiency, robustness or fairness of the learned models, or any of their…

Machine Learning · Computer Science 2022-08-30 Peter Súkeník , Christoph H. Lampert

Our world is open-ended, non-stationary, and constantly evolving; thus what we talk about and how we talk about it change over time. This inherent dynamic nature of language contrasts with the current static language modelling paradigm,…

As machine learning (ML) algorithms are increasingly used in high-stakes applications, concerns have arisen that they may be biased against certain social groups. Although many approaches have been proposed to make ML models fair, they…

Machine Learning · Computer Science 2023-02-01 Thai-Hoang Pham , Xueru Zhang , Ping Zhang

The goal of machine learning is to find models that minimize prediction error on data that has not yet been seen. Its operational paradigm assumes access to a dataset $S$ and articulates a scheme for evaluating how well a given model…

Machine Learning · Computer Science 2026-04-22 Maxim Raginsky , Benjamin Recht

Symbolic regression algorithms search a space of mathematical expressions for formulas that explain given data. Transformer-based models have emerged as a promising, scalable approach shifting the expensive combinatorial search to a…

Machine Learning · Computer Science 2025-09-25 Henrik Voigt , Paul Kahlmeyer , Kai Lawonn , Michael Habeck , Joachim Giesen

In this paper we consider the machine learning (ML) task of predicting tipping point transitions and long-term post-tipping-point behavior associated with the time evolution of an unknown (or partially unknown), non-stationary, potentially…

Machine Learning · Computer Science 2023-03-08 Dhruvit Patel , Edward Ott

We investigate model assessment and selection in a changing environment, by synthesizing datasets from both the current time period and historical epochs. To tackle unknown and potentially arbitrary temporal distribution shift, we develop…

Machine Learning · Computer Science 2024-06-05 Elise Han , Chengpiao Huang , Kaizheng Wang

Many automated system analysis techniques (e.g., model checking, model-based testing) rely on first obtaining a model of the system under analysis. System modeling is often done manually, which is often considered as a hindrance to adopt…

Software Engineering · Computer Science 2019-11-22 Jingyi Wang , Jun Sun , Qixia Yuan , Jun Pang

The parameterization of moist convection contributes to uncertainty in climate modeling and numerical weather prediction. Machine learning (ML) can be used to learn new parameterizations directly from high-resolution model output, but it…

Atmospheric and Oceanic Physics · Physics 2018-11-30 Paul A. O'Gorman , John G. Dwyer

A key component of automated algorithm selection and configuration, which in most cases are performed using supervised machine learning (ML) methods is a good-performing predictive model. The predictive model uses the feature representation…

We derive a novel information-theoretic analysis of the generalization property of meta-learning algorithms. Concretely, our analysis proposes a generic understanding of both the conventional learning-to-learn framework and the modern…

Machine Learning · Computer Science 2021-12-13 Qi Chen , Changjian Shui , Mario Marchand

We introduce a new notion of generalization -- Distributional Generalization -- which roughly states that outputs of a classifier at train and test time are close *as distributions*, as opposed to close in just their average error. For…

Machine Learning · Computer Science 2020-10-16 Preetum Nakkiran , Yamini Bansal

Machine learning traditionally assumes that the training and testing data are distributed independently and identically. However, in many real-world settings, the data distribution can shift over time, leading to poor generalization of…

Machine Learning · Computer Science 2024-02-19 Sepidehsadat Hosseini , Mengyao Zhai , Hossein Hajimirsadegh , Frederick Tung