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Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory. The main use of Fanpy is to quickly prototype new methods by making it…
This paper introduces a Multi-modal Diffusion model for Motion Prediction (MDMP) that integrates and synchronizes skeletal data and textual descriptions of actions to generate refined long-term motion predictions with quantifiable…
Diffusion models have demonstrated exceptional performances in various fields of generative modeling, but suffer from slow sampling speed due to their iterative nature. While this issue is being addressed in continuous domains, discrete…
OpenCAEPoro is a parallel numerical simulation software developed in C++ for simulating multiphase and multicomponent flows in porous media. The software utilizes a set of general-purpose compositional model equations, enabling it to handle…
Robust estimation provides essential tools for analyzing data that contain outliers, ensuring that statistical models remain reliable even in the presence of some anomalous data. While robust methods have long been available in R, users of…
Myosin-V is a highly processive dimeric protein that walks with 36nm steps along actin tracks, powered by coordinated ATP hydrolysis reactions in the two myosin heads. No previous theoretical models of the myosin-V walk reproduce all the…
Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
Simulation of reasonable timescales for any long physical process using molecular dynamics (MD) is a major challenge in computational physics. In this study, we have implemented an approach based on multi-fidelity physics informed neural…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…
This paper presents evomap, a Python package for dynamic mapping. Mapping methods are widely used across disciplines to visualize relationships among objects as spatial representations, or maps. However, most existing statistical software…
Hypothesis:Diffusion in confinement is an important fundamental problem with significant implications for applications of supported liquid phases. However, resolving the spatially dependent diffusion coefficient, parallel and perpendicular…
Machine learning potential-driven molecular dynamics (MD) simulations have significantly enhanced the predictive accuracy of thermal transport properties across diverse materials. However, extracting phonon-mode-resolved insights from these…
Comprehensive understanding of dynamic scenes is a critical prerequisite for intelligent robots to autonomously operate in their environment. Research in this domain, which encompasses diverse perception problems, has primarily been focused…
The movement of intracellular cargo transported by molecular motors is commonly marked by switches between directed motion and stationary pauses. The predominant measure for assessing movement is effective diffusivity, which predicts the…
The growing complexity of Cyber-Physical Systems (CPS), together with increasingly available parallelism provided by multi-core chips, fosters the parallelization of simulation. Simulation speed-ups are expected from co-simulation and…
Understanding the complex behavior of molecular systems is fundamental to fields such as physics, materials science, and biology. Molecular dynamics (MD) simulations are crucial tools for studying atomic-level dynamics. This work focuses on…
FCMpy is an open source package in Python for building and analyzing Fuzzy Cognitive Maps. More specifically, the package allows 1) deriving fuzzy causal weights from qualitative data, 2) simulating the system behavior, 3) applying machine…
Molecular dynamics is based on solving Newton's equations for many-particle systems that evolve along complex, highly fluctuating trajectories. The orbital instability and short-time complexity of Newtonian orbits is in sharp contrast to…
Viscoelasticity plays a key role in many practical applications and in different reasearch fields, such as in seals, sliding-rolling contacts and crack propagation. In all these contexts, a proper knowledge of the viscoelastic modulus is…
We develop a phase-field model for evaporation from a porous medium by explicitly considering a vapor component together with the liquid and gas phases in the system. The phase-field model consists of the conservation of mass (for phases…