Related papers: RiD-kit: Software package designed to do enhanced …
In this work, we introduce a novel GPU-accelerated circuit satisfiability (CircuitSAT) sampling technique for sequential circuits. This work is motivated by the requirement in constrained random verification (CRV) to generate input stimuli…
ProtoMD is a toolkit that facilitates the development of algorithms for multiscale molecular dynamics (MD) simulations. It is designed for multiscale methods which capture the dynamic transfer of information across multiple spatial scales,…
Investigating processes in complex molecular systems, which are characterized by many variables, is a crucial problem in computational physics. These systems can be reduced to a few meaningful degrees of freedom known as collective…
Medical foundation models pre-trained on large-scale datasets have demonstrated powerful versatile capabilities for various tasks. However, due to the gap between pre-training tasks (or modalities) and downstream tasks (or modalities), the…
A major bottleneck of interdisciplinary computer vision (CV) research is the lack of a framework that eases the reuse and abstraction of state-of-the-art CV models by CV and non-CV researchers alike. We present here BU-CVKit, a computer…
For many macromolecular systems the accurate sampling of the relevant regions on the potential energy surface cannot be obtained by a single, long Molecular Dynamics (MD) trajectory. New approaches are required to promote more efficient…
We introduce dynamic nested sampling: a generalisation of the nested sampling algorithm in which the number of "live points" varies to allocate samples more efficiently. In empirical tests the new method significantly improves calculation…
Quantum computing with discrete variable (DV, qubit) hardware is approaching the large scales necessary for computations beyond the reach of classical computers. However, important use cases such as quantum simulations of physical models…
The stochastic modelling of biological systems is an informative, and in some cases, very adequate technique, which may however result in being more expensive than other modelling approaches, such as differential equations. We present…
Simulation is an indispensable tool in the development and testing of autonomous vehicles (AVs), offering an efficient and safe alternative to road testing. An outstanding challenge with simulation-based testing is the generation of…
Solvent plays an essential role in a variety of chemical, physical, and biological processes that occur in the solution phase. The reference interaction site model (RISM) and its three-dimensional extension (3D-RISM) serve as powerful…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
Path Integral Molecular Dynamics (PIMD) is a well established simulation technique to compute exact equilibrium properties for a quantum system using classical trajectories in an extended phase space. Standard PIMD simulations are…
Reinforcement Learning (RL) has the potential to enable extreme off-road mobility by circumventing complex kinodynamic modeling, planning, and control by simulated end-to-end trial-and-error learning experiences. However, most RL methods…
The weighted ensemble (WE) method stands out as a widely used segment-based sampling technique renowned for its rigorous treatment of kinetics. The WE framework typically involves initially mapping the configuration space onto a…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Vision Transformers (ViTs) have emerged as state-of-the-art models for various vision tasks recently. However, their heavy computation costs remain daunting for resource-limited devices. To address this, researchers have dedicated…
Molecular dynamics simulation is a proven technique for computing and visualizing the time-resolved motion of macromolecules at atomic resolution. The MDsrv is a tool that streams MD trajectories and displays them interactively in web…
Subatomic particle track reconstruction (tracking) is a vital task in High-Energy Physics experiments. Tracking is exceptionally computationally challenging and fielded solutions, relying on traditional algorithms, do not scale linearly.…
Multipath QUIC is a transport protocol that allows for the use of multiple network interfaces for a single connection. It thereby offers, on the one hand, the possibility to gather a higher throughput, while, on the other hand, multiple…