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Determining the interaction strength between proteins and small molecules is key to analyzing their biological function. Quantum-mechanical calculations such as \emph{Density Functional Theory} (DFT) give accurate and theoretically…

Data Structures and Algorithms · Computer Science 2016-06-13 Moritz von Looz , Mario Wolter , Christoph R. Jacob , Henning Meyerhenke

In this paper we consider a distributed optimization scenario in which a set of processors aims at minimizing the maximum of a collection of "separable convex functions" subject to local constraints. This set-up is motivated by peak-demand…

Distributed, Parallel, and Cluster Computing · Computer Science 2017-03-27 Ivano Notarnicola , Mauro Franceschelli , Giuseppe Notarstefano

Dirichlet Process Mixture Models (DPMMs) are widely used to address clustering problems. Their main advantage lies in their ability to automatically estimate the number of clusters during the inference process through the Bayesian…

Machine Learning · Statistics 2023-12-19 Reda Khoufache , Mustapha Lebbah , Hanene Azzag , Etienne Goffinet , Djamel Bouchaffra

Computational Fluid Dynamics (CFD) is used in the design and optimization of gas turbines and many other industrial/ scientific applications. However, the practical use is often limited by the high computational cost, and the accurate…

Fluid Dynamics · Physics 2023-11-29 Jan Hückelheim , Tadbhagya Kumar , Krishnan Raghavan , Pinaki Pal

Ultrasound-vaporizable microdroplets can be exploited for targeted drug delivery. However, it requires customized microfluidic techniques able to produce monodisperse, capillary-sized and biocompatible multiple emulsions. Recent development…

Soft Condensed Matter · Physics 2019-12-17 E. Teston , V. Hingot , V. Faugeras , C. Errico , M. Bezagu , M. Tanter , O. Couture

As the demand for more efficient and adaptive computing grows, nature-inspired architectures offer promising alternatives to conventional electronic designs. Microfluidic platforms, drawing on biological forms and fluid dynamics, present a…

Neural and Evolutionary Computing · Computer Science 2025-08-18 Jacob Clouse , Thomas Ramsey , Samitha Somathilaka , Nicholas Kleinsasser , Sangjin Ryu , Sasitharan Balasubramaniam

Discrete diffusion models (DDMs) are a powerful class of generative models for categorical data, but they typically require many function evaluations for a single sample, making inference expensive. Existing acceleration methods either rely…

Machine Learning · Computer Science 2025-12-16 Yansong Gao , Yu Sun

Amorphous molecular solids offer a promising alternative to inorganic semiconductors, owing to their mechanical flexibility and solution processability. The packing structure of these materials plays a crucial role in determining their…

Size-based separation of bioparticles/cells is crucial to a variety of biomedical processing steps for applications such as exosomes and DNA isolation. Design and improvement of such microfluidic devices is a challenge to best answer the…

Neural and Evolutionary Computing · Computer Science 2022-08-31 Farzad Vatandoust , Hoseyn A. Amiri , Sima Mas-hafi

Gradient-based algorithms are crucial to modern computer-vision and graphics applications, enabling learning-based optimization and inverse problems. For example, photorealistic differentiable rendering pipelines for color images have been…

Computer Vision and Pattern Recognition · Computer Science 2021-08-10 Benjamin Planche , Rajat Vikram Singh

The dynamic mode decomposition (DMD) has become a leading tool for data-driven modeling of dynamical systems, providing a regression framework for fitting linear dynamical models to time-series measurement data. We present a simple…

Numerical Analysis · Mathematics 2017-04-11 Travis Askham , J. Nathan Kutz

Sampling from unnormalized target distributions is a fundamental yet challenging task in machine learning and statistics. Existing sampling algorithms typically require many iterative steps to produce high-quality samples, leading to high…

Machine Learning · Computer Science 2025-02-17 Pascal Jutras-Dubé , Patrick Pynadath , Ruqi Zhang

Distortion Risk Measures (DRMs) capture risk preferences in decision-making and serve as general criteria for managing uncertainty. This paper proposes gradient descent algorithms for DRM optimization based on two dual representations: the…

Machine Learning · Computer Science 2025-10-07 Jinyang Jiang , Bernd Heidergott , Jiaqiao Hu , Yijie Peng

When maximum likelihood estimation is infeasible, one often turns to score matching, contrastive divergence, or minimum probability flow to obtain tractable parameter estimates. We provide a unifying perspective of these techniques as…

Statistics Theory · Mathematics 2022-10-07 Alessandro Barp , Francois-Xavier Briol , Andrew B. Duncan , Mark Girolami , Lester Mackey

Due to the substantial computational cost, training state-of-the-art deep neural networks for large-scale datasets often requires distributed training using multiple computation workers. However, by nature, workers need to frequently…

Machine Learning · Computer Science 2018-02-21 Yusuke Tsuzuku , Hiroto Imachi , Takuya Akiba

Matrix decomposition is one of the fundamental tools to discover knowledge from big data generated by modern applications. However, it is still inefficient or infeasible to process very big data using such a method in a single machine.…

Machine Learning · Computer Science 2020-02-11 Chihao Zhang , Yang Yang , Wei Zhang , Shihua Zhang

Medical image enhancement is clinically valuable, but existing methods require large-scale datasets to learn complex pixel-level mappings. However, the substantial training and storage costs associated with these datasets hinder their…

Computer Vision and Pattern Recognition · Computer Science 2025-11-18 Fengzhi Xu , Ziyuan Yang , Mengyu Sun , Joey Tianyi Zhou , Yi Zhang

Recently, diffusion distillation methods have compressed thousand-step teacher diffusion models into one-step student generators while preserving sample quality. Most existing approaches train the student model using a diffusive divergence…

Machine Learning · Computer Science 2025-08-29 Leyang Wang , Mingtian Zhang , Zijing Ou , David Barber

Pruning aims to reduce the number of parameters while maintaining performance close to the original network. This work proposes a novel \emph{self-distillation} based pruning strategy, whereby the representational similarity between the…

Machine Learning · Computer Science 2021-10-01 James O' Neill , Sourav Dutta , Haytham Assem

Stochastic sampling methods are arguably the most direct and least intrusive means of incorporating parametric uncertainty into numerical simulations of partial differential equations with random inputs. However, to achieve an overall error…

Numerical Analysis · Mathematics 2014-04-09 Hans-Werner van Wyk