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Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational cost arising from the vast number of parameters compared to…

Empirical Dynamic Modeling (EDM) is a nonlinear time series causal inference framework. The latest implementation of EDM, cppEDM, has only been used for small datasets due to computational cost. With the growth of data collection…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-11-24 Wassapon Watanakeesuntorn , Keichi Takahashi , Kohei Ichikawa , Joseph Park , George Sugihara , Ryousei Takano , Jason Haga , Gerald M. Pao

To accurately compute data-based prediction of Hamiltonian systems, especially the long-term evolution of such systems, it is essential to utilize methods that preserve the structure of the equations over time. We consider a case that is…

Machine Learning · Computer Science 2024-08-30 Christopher Eldred , François Gay-Balmaz , Vakhtang Putkaradze

The computational paradigm represented by Cellular Neural/nonlinear Networks (CNN) and the CNN Universal Machine (CNN-UM) as a Cellular Wave Computer, gives new perspectives for computational physics. Many numerical problems and simulations…

Computational Physics · Physics 2009-11-11 M. Ercsey-Ravasz , T. Roska , Z. Néda

Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…

Quantum Physics · Physics 2021-12-06 Chee-Kong Lee , Jonathan Wei Zhong Lau , Liang Shi , Leong Chuan Kwek

The Class Activation Map (CAM) lookup of a neural network tells us to which regions the neural network focuses when it makes a decision. In the past, the CAM search method was dependent upon a specific internal module of the network. It has…

Computer Vision and Pattern Recognition · Computer Science 2022-08-16 Yitao Peng , Longzhen Yang , Yihang Liu , Lianghua He

Hamiltonian systems with multiple timescales arise in molecular dynamics, classical mechanics, and theoretical physics. Long-time numerical integration of such systems requires resolving fast dynamics with very small time steps, which…

Numerical Analysis · Mathematics 2025-10-30 Rui Fang , Richard Tsai

Conceptual modeling (CM) applies abstraction to reduce the complexity of a system under study (e.g., an excerpt of reality). As a result of the conceptual modeling process a human interpretable, formalized representation (i.e., a conceptual…

Artificial Intelligence · Computer Science 2021-10-19 Dominik Bork

We propose a novel discrete model of central pattern generators (CPG), neuronal ensembles generating rhythmic activity. The model emphasizes the role of nonsynaptic interactions and the diversity of electrical properties in nervous systems.…

Neural and Evolutionary Computing · Computer Science 2017-05-10 Nikolay Bazenkov , Varvara Dyakonova , Oleg Kuznetsov , Dmitri Sakharov , Dmitry Vorontsov , Liudmila Zhilyakova

Memories are stored, retained, and recollected through complex, coupled processes operating on multiple timescales. To understand the computational principles behind these intricate networks of interactions we construct a broad class of…

Neurons and Cognition · Quantitative Biology 2015-07-29 Marcus K. Benna , Stefano Fusi

We study a complex-valued neural network (cv-NN) with linear, time-delayed interactions. We report the cv-NN displays sophisticated spatiotemporal dynamics, including partially synchronized ``chimera'' states. We then use these…

Cellular bioelectricity describes the biological phenomenon in which cells in living tissue generate and maintain patterns of voltage gradients induced by differing concentrations of charged ions. A growing body of research suggests that…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-09-27 Seth Gilbert , James Maguire , Calvin Newport

The human brain represents the only known example of general intelligence that naturally aligns with human values. On a mere 20-watt power budget, the brain achieves robust learning and adaptive decision-making in ways that continue to…

Neurons and Cognition · Quantitative Biology 2025-08-12 PK Douglas

The fundamental understanding of how cells physically interact with each other and their environment is key to understanding their organisation in living tissues. Over the past decades several computational methods have been developed to…

Quantitative Methods · Quantitative Biology 2026-01-22 Paul Van Liedekerke , Jiří Pešek , Kevin Alessandri , Dirk Drasdo

Sound and complete algorithms have been proposed to compute identifiable causal queries using the causal structure and data. However, most of these algorithms assume accurate estimation of the data distribution, which is impractical for…

Machine Learning · Computer Science 2024-10-29 Md Musfiqur Rahman , Murat Kocaoglu

Concept Bottleneck Model (CBM) is a methods for explaining neural networks. In CBM, concepts which correspond to reasons of outputs are inserted in the last intermediate layer as observed values. It is expected that we can interpret the…

Machine Learning · Statistics 2024-03-15 Naoki Hayashi , Yoshihide Sawada

Concept Bottleneck Models (CBMs) map the inputs onto a set of interpretable concepts (``the bottleneck'') and use the concepts to make predictions. A concept bottleneck enhances interpretability since it can be investigated to understand…

Machine Learning · Computer Science 2023-02-03 Mert Yuksekgonul , Maggie Wang , James Zou

The characterization of Hamiltonians and other components of open quantum dynamical systems plays a crucial role in quantum computing and other applications. Scientific machine learning techniques have been applied to this problem in a…

Quantum Physics · Physics 2026-04-07 Peter Sentz , Stanley Nicholson , Yujin Cho , Sohail Reddy , Brendan Keith , Stefanie Günther

As neural networks grow in scale, their training becomes both computationally demanding and rich in dynamics. Amidst the flourishing interest in these training dynamics, we present a novel observation: Parameters during training exhibit…

Machine Learning · Computer Science 2024-07-24 Jonathan Brokman , Roy Betser , Rotem Turjeman , Tom Berkov , Ido Cohen , Guy Gilboa

Compute-in-memory (CIM) has shown significant potential in efficiently accelerating deep neural networks (DNNs) at the edge, particularly in speeding up quantized models for inference applications. Recently, there has been growing interest…

Hardware Architecture · Computer Science 2025-02-12 Zhiqiang Yi , Yiwen Liang , Weidong Cao
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