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Recent advances in fast sampling methods for diffusion models have demonstrated significant potential to accelerate generation on image modalities. We apply these methods to 3-dimensional molecular conformations by building on the recently…

Quantitative Methods · Quantitative Biology 2024-04-23 Romain Lacombe , Neal Vaidya

Immersed boundary-lattice Boltzmann method (IB-LBM) has been widely used for simulation of particle-laden flows recently. However, it was limited to small-scale simulations with no more than O(103) particles. Here, we expand IB-LBM for…

Computational Physics · Physics 2020-02-21 Maoqiang Jiang , Jing Li , Zhaohui Liu

Electron cryomicroscopy (cryo-EM) is an imaging technique widely used in structural biology to determine the three-dimensional structure of biological molecules from noisy two-dimensional projections with unknown orientations. As the…

Numerical Analysis · Mathematics 2025-06-26 Bogdan Toader , Marcus A. Brubaker , Roy R. Lederman

We consider multi-value expansion planning (MEP), a general bilevel optimization model in which a planner optimizes arbitrary functions of the dispatch outcome in the presence of a partially controllable, competitive electricity market. The…

Optimization and Control · Mathematics 2024-04-02 Anthony Degleris , Abbas El Gamal , Ram Rajagopal

The sustainable production of many bulk chemicals relies on heterogeneous catalysis. The rational design or improvement of the required catalysts critically depends on insights into the underlying mechanisms at the atomic scale. In recent…

Chemical Physics · Physics 2024-11-04 Amir Omranpour , Jan Elsner , K. Nikolas Lausch , Jörg Behler

Laser flash melting and revitrification experiments have recently improved the time resolution of cryo-electron microscopy (cryo-EM) to the microsecond timescale, making it fast enough to observe many of the protein motions that are…

Instrumentation and Detectors · Physics 2026-05-19 Wyatt A. Curtis , Constantin R. Krüger , Axel P. Tracol Gavard , Jakub Wenz , Marcel Drabbels , Ulrich J. Lorenz

For a specific quantum chip, multi-programming helps to improve overall throughput and resource utilization. However, the previous solutions for mapping multiple programs onto a quantum chip often lead to resource under-utilization, high…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-04-28 Lei Liu , Xinglei Dou

As we push the boundaries of performance in various vision tasks, the models grow in size correspondingly. To keep up with this growth, we need very aggressive pruning techniques for efficient inference and deployment on edge devices.…

Computer Vision and Pattern Recognition · Computer Science 2024-06-19 Xinglong Sun , Barath Lakshmanan , Maying Shen , Shiyi Lan , Jingde Chen , Jose Alvarez

Efficient approximation lies at the heart of large-scale machine learning problems. In this paper, we propose a novel, robust maximum entropy algorithm, which is capable of dealing with hundreds of moments and allows for computationally…

Machine Learning · Statistics 2019-06-05 Diego Granziol , Binxin Ru , Stefan Zohren , Xiaowen Doing , Michael Osborne , Stephen Roberts

In this work, we present Enhanced Representation-Based Sampling (ERBS), a novel enhanced sampling method designed to generate structurally diverse training datasets for machine-learned interatomic potentials. ERBS automatically identifies…

Chemical Physics · Physics 2026-01-23 Moritz René Schäfer , Johannes Kästner

In this work, we present the first algorithm for identifying the minimum reboiler vapor duty requirement for a general multi-feed, multi-product (MFMP) distillation column separating ideal multicomponent mixtures. This algorithm…

Optimization and Control · Mathematics 2025-10-31 Zheyu Jiang , Mohit Tawarmalani , Rakesh Agrawal

Specialized function gradient computing hardware could greatly improve the performance of state-of-the-art optimization algorithms, e.g., based on gradient descent or conjugate gradient methods that are at the core of control, machine…

Multipartite Einstein-Podolsky-Rosen~(EPR) steering admits multipartite entanglement in the presence of uncharacterized verifiers, enabling practical applications in semi-device-independent protocols. Such applications generally require…

Quantum Physics · Physics 2024-06-26 Qian-Xi Zhang , Xiao-Xu Fang , He Lu

To fully exploit the performance potential of modern multi-core processors, machine learning and data mining algorithms for big data must be parallelized in multiple ways. Today's CPUs consist of multiple cores, each following an…

Machine Learning · Computer Science 2020-11-09 Christian Böhm , Claudia Plant

The Dirichlet process (DP) is a fundamental mathematical tool for Bayesian nonparametric modeling, and is widely used in tasks such as density estimation, natural language processing, and time series modeling. Although MCMC inference…

Machine Learning · Statistics 2013-04-09 Dan Lovell , Jonathan Malmaud , Ryan P. Adams , Vikash K. Mansinghka

Multiple Constant Multiplication (MCM) over integers is a frequent operation arising in embedded systems that require highly optimized hardware. An efficient way is to replace costly generic multiplication by bit-shifts and additions, i.e.…

Hardware Architecture · Computer Science 2022-10-11 Rémi Garcia , Anastasia Volkova

Speculative decoding has emerged as a promising technique for large language model (LLM) inference by accelerating autoregressive decoding via draft-then-verify. This paper studies a new edge scenario with multi-user inference, where draft…

Information Theory · Computer Science 2026-04-24 Yaodan Xu , Sheng Zhou , Zhisheng Niu

We address the optimization problem of simultaneously minimizing multiple objective functionals over a family of probability distributions. This type of Multi-Objective Distributional Optimization commonly arises in machine learning and…

Machine Learning · Computer Science 2025-05-27 Dai Hai Nguyen , Hiroshi Mamitsuka , Atsuyoshi Nakamura

In this paper we provide faster algorithms for approximately solving discounted Markov Decision Processes in multiple parameter regimes. Given a discounted Markov Decision Process (DMDP) with $|S|$ states, $|A|$ actions, discount factor…

Data Structures and Algorithms · Computer Science 2020-12-24 Aaron Sidford , Mengdi Wang , Xian Wu , Yinyu Ye

Recent advances in digital microfluidic (DMF) technologies offer a promising platform for a wide variety of biochemical applications, such as DNA analysis, automated drug discovery, and toxicity monitoring. For on-chip implementation of…

Emerging Technologies · Computer Science 2022-11-10 Sukanta Bhattacharjee , Ansuman Banerjee , Krishnendu Chakrabarty , Bhargab B. Bhattacharya