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Accurate representations of unknown and sub-grid physical processes through parameterizations (or closure) in numerical simulations with quantified uncertainty are critical for resolving the coarse-grained partial differential equations…

Machine Learning · Computer Science 2024-05-08 Yongquan Qu , Mohamed Aziz Bhouri , Pierre Gentine

Some real-world decision-making problems require making probabilistic forecasts over multiple steps at once. However, methods for probabilistic forecasting may fail to capture correlations in the underlying time-series that exist over long…

Machine Learning · Computer Science 2022-01-19 Arec Jamgochian , Di Wu , Kunal Menda , Soyeon Jung , Mykel J. Kochenderfer

Despite their popularity, to date, the application of normalizing flows on categorical data stays limited. The current practice of using dequantization to map discrete data to a continuous space is inapplicable as categorical data has no…

Machine Learning · Computer Science 2021-01-22 Phillip Lippe , Efstratios Gavves

Quantifying the uncertainty in model parameters and output is a critical component in model-driven decision support systems for groundwater management. This paper presents a novel algorithmic approach which fuses Markov Chain Monte Carlo…

Computation · Statistics 2021-05-26 Mikkel B. Lykkegaard , Tim J. Dodwell , David Moxey

In this paper, we explore the potential of generative machine learning models as an alternative to the computationally expensive Monte Carlo (MC) simulations commonly used by the Large Hadron Collider (LHC) experiments. Our objective is to…

High Energy Physics - Experiment · Physics 2023-11-21 Allison Xu , Shuo Han , Xiangyang Ju , Haichen Wang

Fair representation learning is an attractive approach that promises fairness of downstream predictors by encoding sensitive data. Unfortunately, recent work has shown that strong adversarial predictors can still exhibit unfairness by…

Machine Learning · Computer Science 2022-03-21 Mislav Balunović , Anian Ruoss , Martin Vechev

Designing predictive models for subjective problems in natural language processing (NLP) remains challenging. This is mainly due to its non-deterministic nature and different perceptions of the content by different humans. It may be solved…

Artificial Intelligence · Computer Science 2023-12-12 Piotr Miłkowski , Konrad Karanowski , Patryk Wielopolski , Jan Kocoń , Przemysław Kazienko , Maciej Zięba

This paper presents a groundbreaking approach to causal inference by integrating continuous normalizing flows (CNFs) with parametric submodels, enhancing their geometric sensitivity and improving upon traditional Targeted Maximum Likelihood…

Machine Learning · Computer Science 2024-02-02 Kaiwen Hou

Uncertainty quantification provides quantitative measures on the reliability of candidate solutions of ill-posed inverse problems. Due to their sequential nature, Monte Carlo sampling methods require large numbers of sampling steps for…

Geophysics · Physics 2021-04-14 Ali Siahkoohi , Felix J. Herrmann

A critical limitation of current methods based on Neural Radiance Fields (NeRF) is that they are unable to quantify the uncertainty associated with the learned appearance and geometry of the scene. This information is paramount in real…

Computer Vision and Pattern Recognition · Computer Science 2022-03-22 Jianxiong Shen , Antonio Agudo , Francesc Moreno-Noguer , Adria Ruiz

We present the first implementation of a Continuous Normalizing Flow (CNF) model for unsupervised anomaly detection within the realistic, high-rate environment of the Large Hadron Collider's L1 trigger systems. While CNFs typically define…

Recent work has shown that Neural Ordinary Differential Equations (ODEs) can serve as generative models of images using the perspective of Continuous Normalizing Flows (CNFs). Such models offer exact likelihood calculation, and invertible…

Computer Vision and Pattern Recognition · Computer Science 2021-10-06 Vikram Voleti , Chris Finlay , Adam Oberman , Christopher Pal

In hydrology, modeling streamflow remains a challenging task due to the limited availability of basin characteristics information such as soil geology and geomorphology. These characteristics may be noisy due to measurement errors or may be…

Unnormalized probability distributions are central to modeling complex physical systems across various scientific domains. Traditional sampling methods, such as Markov Chain Monte Carlo (MCMC), often suffer from slow convergence, critical…

Machine Learning · Computer Science 2025-10-27 Vikas Kanaujia , Vipul Arora

Accurate prediction of molecular metabolic stability (MS) is critical for drug research and development but remains challenging due to the complex interplay of molecular interactions. Despite recent advances in graph neural networks (GNNs)…

Machine Learning · Computer Science 2025-06-03 Peijin Guo , Minghui Li , Hewen Pan , Bowen Chen , Yang Wu , Zikang Guo , Leo Yu Zhang , Shengshan Hu , Shengqing Hu

Neural networks (NNs) are inherently multidimensional classifiers that learn complex, non-linear relationships among input observables. While their flexibility enables unprecedented performance in high-energy physics (HEP) analyses, it also…

Conditional Neural Processes~(CNPs) formulate distributions over functions and generate function observations with exact conditional likelihoods. CNPs, however, have limited expressivity for high-dimensional observations, since their…

Machine Learning · Computer Science 2023-03-24 Zesheng Ye , Jing Du , Lina Yao

Normalizing flows are a class of deep generative models that are especially interesting for modeling probability distributions in physics, where the exact likelihood of flows allows reweighting to known target energy functions and computing…

Machine Learning · Statistics 2023-11-27 Leon Klein , Andreas Krämer , Frank Noé

Both uncertainty estimation and interpretability are important factors for trustworthy machine learning systems. However, there is little work at the intersection of these two areas. We address this gap by proposing a novel method for…

Machine Learning · Statistics 2021-03-19 Javier Antorán , Umang Bhatt , Tameem Adel , Adrian Weller , José Miguel Hernández-Lobato

Normalizing flows (NFs) have become a prominent method for deep generative models that allow for an analytic probability density estimation and efficient synthesis. However, a flow-based network is considered to be inefficient in parameter…

Machine Learning · Computer Science 2020-10-26 Sang-gil Lee , Sungwon Kim , Sungroh Yoon