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Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…

Distributed, Parallel, and Cluster Computing · Computer Science 2014-03-03 Jana Pazúriková

The design space for inertial confinement fusion (ICF) experiments is vast and experiments are extremely expensive. Researchers rely heavily on computer simulations to explore the design space in search of high-performing implosions.…

Machine Learning · Computer Science 2021-05-19 K. D. Humbird , J. L. Peterson , J. Salmonson , B. K. Spears

The paper proposes a new Monte-Carlo simulator combining the advantages of Sequential Monte Carlo simulators and Hamiltonian Monte Carlo simulators. The result is a method that is robust to multimodality and complex shapes to use for…

Computation · Statistics 2018-12-20 Remi Daviet

Mathematical models are increasingly a part of microbiological research. Here, we share our perspective on how modeling advances the discipline by: (i) enforcing logical consistency, (ii) enabling quantitative prediction, (iii) extracting…

Other Quantitative Biology · Quantitative Biology 2026-04-22 Jamie A. Lopez , Amir Erez

Computer simulation of observable phenomena is an indispensable tool for engineering new technology, understanding the natural world, and studying human society. Yet the most interesting systems are often complex, such that simulating their…

Quantum Physics · Physics 2017-08-23 Matthew S. Palsson , Mile Gu , Joseph Ho , Howard M. Wiseman , G. J. Pryde

Imitation learning often needs a large demonstration set in order to handle the full range of situations that an agent might find itself in during deployment. However, collecting expert demonstrations can be expensive. Recent work in…

How useful can machine learning be in a quantum laboratory? Here we raise the question of the potential of intelligent machines in the context of scientific research. A major motivation for the present work is the unknown reachability of…

The rapid development of pretrained Machine Learning Interatomic Potentials (MLIPs) that cover a wide range of molecular species has made it challenging to select the best model for a given application. We benchmark 15 pretrained MLIPs,…

Chemical Physics · Physics 2026-04-22 Peter Eastman , Evan Pretti , Thomas E. Markland

Large Language Models (LLMs) are huge artificial neural networks which primarily serve to generate text, but also provide a very sophisticated probabilistic model of language use. Since generating a semantically consistent text requires a…

Computation and Language · Computer Science 2024-04-09 Romuald A. Janik

This paper introduces a new behavioral system model with distinct external and internal signals possibly evolving on different time scales. This allows to capture abstraction processes or signal aggregation in the context of control and…

Systems and Control · Computer Science 2014-02-17 Anne-Kathrin Schmuck , Jörg Raisch

Mortality prediction in intensive care units is considered one of the critical steps for efficiently treating patients in serious condition. As a result, various prediction models have been developed to address this problem based on modern…

Machine Learning · Computer Science 2020-12-15 Huachuan Wang , Yuanfei Bi

With machine learning models being increasingly used to aid decision making even in high-stakes domains, there has been a growing interest in developing interpretable models. Although many supposedly interpretable models have been proposed,…

Artificial Intelligence · Computer Science 2021-08-17 Forough Poursabzi-Sangdeh , Daniel G. Goldstein , Jake M. Hofman , Jennifer Wortman Vaughan , Hanna Wallach

Artificial neural networks are being proposed as models of parts of the brain. The networks are compared to recordings of biological neurons, and good performance in reproducing neural responses is considered to support the model's…

Neurons and Cognition · Quantitative Biology 2023-09-01 Yena Han , Tomaso Poggio , Brian Cheung

Since real-world legal experiments are often costly or infeasible, simulating legal societies with Artificial Intelligence (AI) systems provides an effective alternative for verifying and developing legal theory, as well as supporting legal…

Artificial Intelligence · Computer Science 2025-10-29 Yiding Wang , Yuxuan Chen , Fanxu Meng , Xifan Chen , Xiaolei Yang , Muhan Zhang

Mathematical models are increasingly used in both academia and the pharmaceutical industry to understand how phenotypes emerge from systems of molecular interactions. However, their current construction as monolithic sets of equations…

Molecular Networks · Quantitative Biology 2007-10-19 Aneil Mallavarapu , Matthew Thomson , Benjamin Ullian , Jeremy Gunawardena

We suggest electronic circuits with memristors (resistors with memory) that operate as memcapacitors (capacitors with memory) and meminductors (inductors with memory). Using a memristor emulator, the suggested circuits have been built and…

Instrumentation and Detectors · Physics 2014-11-20 Yuriy V. Pershin , Massimiliano Di Ventra

Temporal modulation unlocks possibilities to dynamically control and modify the response of electromagnetic systems. Employing explicit dependencies of circuit or surface parameters on time enables the engineering of systems with…

Systems and Control · Electrical Eng. & Systems 2023-03-01 Grigorii Ptitcyn , Mohammad Sajjad Mirmoosa , Silvi Hrabar , Sergey Tretyakov

Agent-based modelling and simulation offers a new and exciting way of understanding the world of work. In this paper we describe the development of an agent-based simulation model, designed to help to understand the relationship between…

Neural and Evolutionary Computing · Computer Science 2010-07-05 Peer-Olaf Siebers , Uwe Aickelin , Helen Celia , Christopher Clegg

Simulation models have been informing the COVID-19 policy-making process. These models, therefore, have significant influence on risk of societal harms. But how clearly are the underlying modelling assumptions and limitations communicated…

Computers and Society · Computer Science 2023-01-06 Ibrahim Habli , Rob Alexander , Richard Hawkins , Mark Sujan , John McDermid , Chiara Picardi , Tom Lawton

Serology testing can identify past infection by quantifying the immune response of an infected individual providing important public health guidance. Individual immune responses are time-dependent, which is reflected in antibody…

Quantitative Methods · Quantitative Biology 2022-08-04 Prajakta Bedekar , Anthony J. Kearsley , Paul N. Patrone
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