Related papers: Practical guide to replica exchange transition int…
The prediction of reaction pathways for solid-solid transformations remains a key challenge. Here, we develop a pathway sampling method via swarm intelligence and graph theory, and demonstrate that our PALLAS method is an effective tool to…
Stochastic processes can model many emerging phenomena on networks, like the spread of computer viruses, rumors, or infectious diseases. Understanding the dynamics of such stochastic spreading processes is therefore of fundamental interest.…
This paper introduces a framework for simulating finite dimensional representations of (jump) diffusion sample paths over finite intervals, without discretisation error (exactly), in such a way that the sample path can be restored at any…
Reconfigurable intelligent surface (RIS) is an emerging technology for wireless communications. In this paper, extensive system level simulations are conducted for analyzing the performance of multi-RIS and multi-base-station (BS)…
A common strategy in transfer learning is few shot fine-tuning, but its success is highly dependent on the quality of samples selected as training examples. Active learning methods such as uncertainty sampling and diversity sampling can…
Assessing whether two patient populations exhibit comparable event dynamics is essential for evaluating treatment equivalence, pooling data across cohorts, or comparing clinical pathways across hospitals or strategies. We introduce a…
We extend replica exchange simulation in two ways, and apply our approaches to biomolecules. The first generalization permits exchange simulation between models of differing resolution -- i.e., between detailed and coarse-grained models.…
The diffusion models including Denoising Diffusion Probabilistic Models (DDPM) and score-based generative models have demonstrated excellent performance in speech synthesis tasks. However, its effectiveness comes at the cost of numerous…
Molecular dynamics is a powerful tool for studying the thermodynamics and kinetics of complex molecular events. However, these simulations can rarely sample the required time scales in practice. Transition path sampling overcomes this…
Molecular systems often remain trapped for long times around some local minimum of the potential energy function, before switching to another one -- a behavior known as metastability. Simulating transition paths linking one metastable state…
Conventional rendering techniques are primarily designed and optimized for single-frame rendering. In practical applications, such as scene editing and animation rendering, users frequently encounter scenes where only a small portion is…
The efficiency of path sampling simulations can be improved considerably using the approach of path swapping. For this purpose, we have devised a new algorithmic procedure based on the transition interface sampling technique. In the same…
Generating high-quality time-series data is challenging because real-world signals often exhibit multimodal patterns and multiscale dynamics, including oscillations and high-frequency variations. Flow Matching (FM) offers an efficient…
The success of precision medicine requires computational models that can effectively process and interpret diverse physiological signals across heterogeneous patient populations. While foundation models have demonstrated remarkable transfer…
Transition path theory computes statistics from ensembles of reactive trajectories. A common strategy for sampling reactive trajectories is to control the branching and pruning of trajectories so as to enhance the sampling of low…
This article reviews the concepts and methods of variational path sampling. These methods allow computational studies of rare events in systems driven arbitrarily far from equilibrium. Based upon a statistical mechanics of trajectory space…
Reconfigurable intelligent surfaces (RISs) modify signal reflections to enhance wireless communication capabilities. Classical RIS phase optimization is highly non convex and challenging in dynamic environments due to high interference and…
We explore the use of remapping techniques to improve the efficiency of highly-multiplexed fibre systems for astronomical spectroscopy. This is particularly important for the implementation of Diverse Field Spectroscopy (DFS, described in…
A reliable network infrastructure must be able to sustain traffic flows, even when a failure occurs and changes the network topology. During the occurrence of a failure, routing protocols, like OSPF, take from hundreds of milliseconds to…
We propose a new implementation of the replica-exchange method (REM) in which replicas follow a pre-planned route in temperature space instead of a random walk. Our method satisfies the detailed balance condition in the proposed route. The…