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New computational tools for solid-state synthesis recipe design are needed in order to accelerate the experimental realization of novel functional materials proposed by high-throughput materials discovery workflows. This work contributes a…

材料科学 · 物理学 2024-07-30 Max C. Gallant , Matthew J. McDermott , Bryant Li , Kristin A. Persson

Diffusion models generate high-quality synthetic data. They operate by defining a continuous-time forward process which gradually adds Gaussian noise to data until fully corrupted. The corresponding reverse process progressively "denoises"…

Diffusion models (DMs) have emerged as powerful tools for modeling complex data distributions and generating realistic new samples. Over the years, advanced architectures and sampling methods have been developed to make these models…

机器学习 · 计算机科学 2025-12-11 Roi Benita , Michael Elad , Joseph Keshet

Modern neural networks do not always produce well-calibrated predictions, even when trained with a proper scoring function such as cross-entropy. In classification settings, simple methods such as isotonic regression or temperature scaling…

机器学习 · 计算机科学 2021-03-26 Steven Reich , David Mueller , Nicholas Andrews

Mathematical models of infectious diseases, which are in principle analytically tractable, use two general approaches. The first approach, generally known as compartmental modeling, addresses the time evolution of disease propagation at the…

种群与进化 · 定量生物学 2010-09-16 Pierre-André Noël , Bahman Davoudi , Robert C. Brunham , Louis J. Dubé , Babak Pourbohloul

The Variation Evolving Method (VEM) that originates from the continuous-time dynamics stability theory seeks the optimal solutions with variation evolution principle. After establishing the first and the second evolution equations within…

系统与控制 · 计算机科学 2025-01-28 Sheng Zhang , Fei Liao , Kai-Feng He

Constraint based methods, such as the Flux Balance Analysis, are widely used to model cellular growth processes without relying on extensive information on the regulatory features. The regulation is instead substituted by an optimization…

最优化与控制 · 数学 2017-06-14 Henning Lindhorst , Sergio Lucia , Rolf Findeisen , Steffen Waldherr

Bayesian models have many desirable properties, most notable is their ability to generalize from limited data and to properly estimate the uncertainty in their predictions. However, these benefits come at a steep computational cost as…

机器学习 · 计算机科学 2022-06-07 Coby Penso , Idan Achituve , Ethan Fetaya

In real-world systems, phase transitions often materialize abruptly, making it difficult to design appropriate controls that help uncover underlying processes. Some agent-based computational models display transformations similar to phase…

物理与社会 · 物理学 2018-10-10 S. S. Chanda , B. McKelvey

Fractional diffusion equations have been an effective tool for modeling anomalous diffusion in complicated systems. However, traditional numerical methods require expensive computation cost and storage resources because of the memory effect…

数值分析 · 数学 2022-11-23 Xiong-bin Yan , Zhi-Qin John Xu , Zheng Ma

The metaphor of a potential epigenetic differentiation landscape broadly suggests that during differentiation a stem cell follows the steepest descending gradient toward a stable equilibrium state which represents the final cell type. It…

细胞行为 · 定量生物学 2020-09-22 K. Wiesner , J. Teles , M. Hartnor , C. Peterson

Globally operating enterprises selling large and complex products and services often have to deal with situations where variability models are locally developed to take into account the requirements of local markets. For example, cars sold…

人工智能 · 计算机科学 2021-02-16 Mathias Uta , Alexander Felfernig , Gottfried Schenner , Johannes Spoecklberger

A variety of methods have been proposed for inference about extreme dependence for multivariate or spatially-indexed stochastic processes and time series. Most of these proceed by first transforming data to some specific extreme value…

统计理论 · 数学 2018-05-22 James E. Johndrow , Robert L. Wolpert

Mathematical models are crucial for optimizing and controlling chemical processes, yet they often face significant limitations in terms of computational time, algorithm complexity, and development costs. Hybrid models, which combine…

Mathematical methods together with measurements of single-cell dynamics provide unprecedented means to reconstruct intracellular processes that are only partly or indirectly accessible experimentally. To obtain reliable reconstructions the…

定量方法 · 定量生物学 2014-01-14 Christoph Zechner , Michael Unger , Serge Pelet , Matthias Peter , Heinz Koeppl

Weighted model integration (WMI) is a very appealing framework for probabilistic inference: it allows to express the complex dependencies of real-world hybrid scenarios where variables are heterogeneous in nature (both continuous and…

人工智能 · 计算机科学 2019-10-01 Zhe Zeng , Fanqi Yan , Paolo Morettin , Antonio Vergari , Guy Van den Broeck

Increasingly complex applications involve large datasets in combination with non-linear and high dimensional mathematical models. In this context, statistical inference is a challenging issue that calls for pragmatic approaches that take…

数据分析、统计与概率 · 物理学 2013-01-31 Andreas Raue , Clemens Kreutz , Fabian Joachim Theis , Jens Timmer

Imbalanced classification remains a pervasive challenge in machine learning, particularly when minority samples are too scarce to provide a robust discriminative boundary. In such extreme scenarios, conventional models often suffer from…

机器学习 · 计算机科学 2026-04-29 Hongfei Wu , Ruijian Han , Yancheng Yuan

Many fundamental cellular processes involve small numbers of molecules. When numbers are small, fluctuations dominate, and stochastic models, which account for these fluctuations, are required. In this chapter, we describe minimal…

分子网络 · 定量生物学 2015-10-05 Andrew Mugler , Sean Fancher

We present novel analytical results about ecosystem species diversity that stem from a proposed coarse grained neutral model based on birth-death processes. The relevance of the problem lies in the urgency for understanding and synthesizing…

种群与进化 · 定量生物学 2015-06-05 Samir Suweis , Andrea Rinaldo , Amos Maritan
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