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Graph neural networks, trained on experimental or calculated data are becoming an increasingly important tool in computational materials science. Networks, once trained, are able to make highly accurate predictions at a fraction of the cost…

Materials Science · Physics 2024-06-19 Johannes Allotey , Keith T. Butler , Jeyan Thiyagalingam

Bayesian inference without the likelihood evaluation, or likelihood-free inference, has been a key research topic in simulation studies for gaining quantitatively validated simulation models on real-world datasets. As the likelihood…

Methodology · Statistics 2022-11-07 Dongjun Kim , Kyungwoo Song , YoonYeong Kim , Yongjin Shin , Wanmo Kang , Il-Chul Moon , Weonyoung Joo

We present a framework for automatically structuring and training fast, approximate, deep neural surrogates of stochastic simulators. Unlike traditional approaches to surrogate modeling, our surrogates retain the interpretable structure and…

We consider the problem of parametric statistical inference when likelihood computations are prohibitively expensive but sampling from the model is possible. Several so-called likelihood-free methods have been developed to perform inference…

Machine Learning · Statistics 2020-09-14 Owen Thomas , Ritabrata Dutta , Jukka Corander , Samuel Kaski , Michael U. Gutmann

In recent years, neural network-based classification has been used to improve data analysis at collider experiments. While this strategy proves to be hugely successful, the underlying models are not commonly shared with the public and rely…

High Energy Physics - Phenomenology · Physics 2024-09-30 Sebastian Bieringer , Gregor Kasieczka , Jan Kieseler , Mathias Trabs

Evaluation metrics in machine learning are often hardly taken as loss functions, as they could be non-differentiable and non-decomposable, e.g., average precision and F1 score. This paper aims to address this problem by revisiting the…

Machine Learning · Computer Science 2022-03-01 Tao Huang , Zekang Li , Hua Lu , Yong Shan , Shusheng Yang , Yang Feng , Fei Wang , Shan You , Chang Xu

A learned generative model often produces biased statistics relative to the underlying data distribution. A standard technique to correct this bias is importance sampling, where samples from the model are weighted by the likelihood ratio…

Machine Learning · Statistics 2019-11-05 Aditya Grover , Jiaming Song , Alekh Agarwal , Kenneth Tran , Ashish Kapoor , Eric Horvitz , Stefano Ermon

Often, the performance on a supervised machine learning task is evaluated with a emph{task loss} function that cannot be optimized directly. Examples of such loss functions include the classification error, the edit distance and the BLEU…

The paper introduces a generalization for known probabilistic models such as log-linear and graphical models, called here multiplicative models. These models, that express probabilities via product of parameters are shown to capture…

Artificial Intelligence · Computer Science 2012-06-18 Ydo Wexler , Christopher Meek

Current tests for nonlinearity compare a time series to the null hypothesis of a Gaussian linear stochastic process. For this restricted null assumption, random surrogates can be constructed which are constrained by the linear properties of…

chao-dyn · Physics 2009-10-31 Thomas Schreiber , Andreas Schmitz

Prediction rule ensembles (PRE) provide interpretable prediction models with relatively high accuracy.PRE obtain a large set of decision rules from a (boosted) decision tree ensemble, and achieves sparsitythrough application of…

Machine Learning · Statistics 2021-09-29 Benny Markovitch , Marjolein Fokkema

Recent model-free reinforcement learning algorithms have proposed incorporating learned dynamics models as a source of additional data with the intention of reducing sample complexity. Such methods hold the promise of incorporating imagined…

Machine Learning · Computer Science 2018-03-02 Vladimir Feinberg , Alvin Wan , Ion Stoica , Michael I. Jordan , Joseph E. Gonzalez , Sergey Levine

Neural networks for LHC physics have to be accurate, reliable, and controlled. Using neural surrogates for the prediction of loop amplitudes as a use case, we first show how activation functions are systematically tested with…

High Energy Physics - Phenomenology · Physics 2025-10-28 Henning Bahl , Nina Elmer , Luigi Favaro , Manuel Haußmann , Tilman Plehn , Ramon Winterhalder

State-of-the-art neural network-based methods for learning summary statistics have delivered promising results for simulation-based likelihood-free parameter inference. Existing approaches require density estimation as a post-processing…

The data-centric construction of inexpensive surrogates for fine-grained, physical models has been at the forefront of computational physics due to its significant utility in many-query tasks such as uncertainty quantification. Recent…

Machine Learning · Statistics 2021-03-17 Maximilian Rixner , Phaedon-Stelios Koutsourelakis

Likelihood-free methods perform parameter inference in stochastic simulator models where evaluating the likelihood is intractable but sampling synthetic data is possible. One class of methods for this likelihood-free problem uses a…

Machine Learning · Statistics 2020-12-21 Conor Durkan , Iain Murray , George Papamakarios

In many statistical problems, the data distribution is specified through a generative process for which the likelihood function is analytically intractable, yet inference on the associated model parameters remains of primary interest. We…

Methodology · Statistics 2026-04-01 Haoyu Jiang , Yuexi Wang , Yun Yang

We propose the Linearly Adaptive Cross Entropy Loss function. This is a novel measure derived from the information theory. In comparison to the standard cross entropy loss function, the proposed one has an additional term that depends on…

Machine Learning · Computer Science 2025-07-16 Jae Wan Shim

Exponential random graph models (ERGMs) are a widely used framework for network data, enabling hypothesis testing on the structural mechanisms underlying observed networks. Bayesian ERGMs provide principled uncertainty quantification and…

Methodology · Statistics 2026-05-26 Alberto Caimo , Isabella Gollini

Linear regression on network-linked observations has been an essential tool in modeling the relationship between response and covariates with additional network structures. Previous methods either lack inference tools or rely on restrictive…

Methodology · Statistics 2022-08-22 Can M. Le , Tianxi Li