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Many methods have been proposed for removing batch effects and aligning single-cell RNA (scRNA) datasets. However, performance is typically evaluated based on multiple parameters and few datasets, creating challenges in assessing which…

Machine Learning · Computer Science 2025-03-27 Juan Javier Diaz-Mejia , Elias Williams , Octavian Focsa , Dylan Mendonca , Swechha Singh , Brendan Innes , Sam Cooper

Model parameter inference is a universal problem across science. This challenge is particularly pronounced in developmental biology, where faithful mechanistic descriptions require spatial-stochastic models with numerous parameters, yet…

Biological Physics · Physics 2024-07-16 Michael A. Ramirez-Sierra , Thomas R. Sokolowski

Amortized simulation-based inference (SBI) methods train neural networks on simulated data to perform Bayesian inference. While this strategy avoids the need for tractable likelihoods, it often requires a large number of simulations and has…

Machine Learning · Computer Science 2025-03-04 Manuel Gloeckler , Shoji Toyota , Kenji Fukumizu , Jakob H. Macke

In Bayesian inference prior hyperparameters are chosen subjectively or estimated using empirical Bayes methods. Generalised Bayesian Inference (GBI) also has a learning rate hyperparameter. This is compounded in Semi-Modular Inference…

DNA sequence analysis is fundamental to life science research. The rapid development of next generation sequencing (NGS) technologies, and the richness and diversity of applications it makes feasible, have created an enormous gulf between…

Computational Engineering, Finance, and Science · Computer Science 2013-10-29 Shel Swenson , Yogesh Simmhan , Viktor Prasanna , Manish Parashar , Jason Riedy , David Bader , Richard Vuduc

Simulation-based inference (SBI) is constantly in search of more expressive and efficient algorithms to accurately infer the parameters of complex simulation models. In line with this goal, we present consistency models for posterior…

Machine Learning · Computer Science 2024-11-05 Marvin Schmitt , Valentin Pratz , Ullrich Köthe , Paul-Christian Bürkner , Stefan T Radev

Neural simulation-based inference (SBI) describes an emerging family of methods for Bayesian inference with intractable likelihood functions that use neural networks as surrogate models. Here we introduce sbijax, a Python package that…

Machine Learning · Computer Science 2026-03-23 Simon Dirmeier , Antonietta Mira , Carlo Albert

Some of the issues that make sampling parameter spaces of various beyond the Standard Model (BSM) scenarios computationally expensive are the high dimensionality of the input parameter space, complex likelihoods, and stringent experimental…

High Energy Physics - Phenomenology · Physics 2026-02-16 Atrideb Chatterjee , Arghya Choudhury , Sourav Mitra , Arpita Mondal , Subhadeep Mondal

Diffusion models have recently emerged as powerful learners for simulation-based inference (SBI), enabling fast and accurate estimation of latent parameters from simulated and real data. Their score-based formulation offers a flexible way…

Machine Learning · Statistics 2026-01-30 Jonas Arruda , Niels Bracher , Ullrich Köthe , Jan Hasenauer , Stefan T. Radev

Identifying the parameters of a non-linear model that best explain observed data is a core task across scientific fields. When such models rely on complex simulators, evaluating the likelihood is typically intractable, making traditional…

The small sample imbalance (S&I) problem is a major challenge in machine learning and data analysis. It is characterized by a small number of samples and an imbalanced class distribution, which leads to poor model performance. In addition,…

Machine Learning · Computer Science 2025-04-22 Shuxian Zhao , Jie Gui , Minjing Dong , Baosheng Yu , Zhipeng Gui , Lu Dong , Yuan Yan Tang , James Tin-Yau Kwok

We may attempt to encapsulate what we know about a physical system by a model structure, $S$. This collection of related models is defined by parametric relationships between system features; say observables (outputs), unobservable…

Methodology · Statistics 2021-02-16 Jason M. Whyte

Predicting transcriptional responses to genetic perturbations is a central problem in functional genomics. In practice, perturbation responses are rarely gene-independent but instead manifest as coordinated, program-level transcriptional…

Genomics · Quantitative Biology 2026-02-06 Jiafa Ruan , Ruijie Quan , Zongxin Yang , Liyang Xu , Yi Yang

Retrosynthesis consists of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found with the goal to provide a synthesis route. Its two primary research…

Artificial Intelligence · Computer Science 2024-03-12 Paula Torren-Peraire , Alan Kai Hassen , Samuel Genheden , Jonas Verhoeven , Djork-Arne Clevert , Mike Preuss , Igor Tetko

Motivation: Microsatellite instability (MSI) is a cancer biomarker associated with cancer prognosis and chemotherapy sensitivity. Since the discovery of MSI, polymerase chain reaction (PCR)-based testing has been considered the gold…

Genomics · Quantitative Biology 2023-04-17 Ji Detao , Liu Weier

We present a Simulation-Based Inference (SBI) framework for cosmological parameter estimation via void lensing analysis. Despite the absence of an analytical model of void lensing, SBI can effectively learn posterior distributions through…

Cosmology and Nongalactic Astrophysics · Physics 2025-07-09 Chen Su , Huanyuan Shan , Cheng Zhao , Wenshuo Xu , Jiajun Zhang

Fitted probabilities from widely used Bayesian multinomial probit models can depend strongly on the choice of a base category, which is used to uniquely identify the parameters of the model. This paper proposes a novel identification…

Methodology · Statistics 2020-05-19 Lane F. Burgette , David Puelz , P. Richard Hahn

Comparison of appropriate models to describe observational data is a fundamental task of science. The Bayesian model evidence, or marginal likelihood, is a computationally challenging, yet crucial, quantity to estimate to perform Bayesian…

Cosmology and Nongalactic Astrophysics · Physics 2023-11-10 A. Spurio Mancini , M. M. Docherty , M. A. Price , J. D. McEwen

Background:Typically, proteins perform key biological functions by interacting with each other. As a consequence, predicting which protein pairs interact is a fundamental problem. Experimental methods are slow, expensive, and may be error…

Biomolecules · Quantitative Biology 2022-02-08 Leonardo Martini , Adriano Fazzone , Luca Becchetti

Simulation-based inference (SBI) makes it possible to infer the parameters of a model from high-dimensional low-level features of the observed events. In this work we show how this method can be used to establish the presence of a weak…

High Energy Physics - Phenomenology · Physics 2024-07-31 Kierthika Chathirathas , Torben Ferber , Felix Kahlhoefer , Alessandro Morandini