Related papers: Multidimensional Replica Exchange simulations for …
Metastability is a common obstacle to performing long molecular dynamics simulations. Many numerical methods have been proposed to overcome it. One method is parallel replica dynamics, which relies on the rapid convergence of the underlying…
In real-world reinforcement learning (RL) scenarios, agents often encounter partial observability, where incomplete or noisy information obscures the true state of the environment. Partially Observable Markov Decision Processes (POMDPs) are…
The development of new manufacturing techniques such as 3D printing have enabled the creation of previously infeasible chemical reactor designs. Systematically optimizing the highly parameterized geometries involved in these new classes of…
Random permutation is observed to be powerful for optimization algorithms: for multi-block ADMM (alternating direction method of multipliers), while the classical cyclic version divergence, the randomly permuted version converges in…
Deep learning recommendation systems serve personalized content under diverse tail-latency targets and input-query loads. In order to do so, state-of-the-art recommendation models rely on terabyte-scale embedding tables to learn user…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
Magnetic reconnection is a plasma phenomenon where a topological rearrangement of magnetic field lines with opposite polarity results in dissipation of magnetic energy into heat, kinetic energy and particle acceleration. Such a phenomenon…
Mean-Field Ring Polymer Molecular Dynamics (MF-RPMD) is a powerful, efficient, and accurate method for approximate quantum dynamic simulations of multi-level system dynamics. Initial efforts to compute nonadiabatic reaction rates using…
Reversible data hiding in encrypted domain(RDH-ED) can not only protect the privacy of 3D mesh models and embed additional data, but also recover original models and extract additional data losslessly. However, due to the insufficient use…
Predicting future vehicle purchases among existing owners presents a critical challenge due to extreme class imbalance (<0.5% positive rate) and complex behavioral patterns. We propose REMEDI (Relative feature Enhanced Meta-learning with…
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.…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for…
We present a Lagrangian Heterogeneous Multiscale Method (LHMM) for simulating the non-Newtonian rheology of polymer melts in complex two-dimensional flows. The method couples Dissipative Particle Dynamics (DPD) at the microscale with a…
Clinical randomized controlled trials (RCTs) collect hundreds of measurements spanning various metric types (e.g., laboratory tests, cognitive/motor assessments, etc.) across 100s-1000s of subjects to evaluate the effect of a treatment, but…
Advanced imitation learning with structures like the transformer is increasingly demonstrating its advantages in robotics. However, deploying these large-scale models on embedded platforms remains a major challenge. In this paper, we…
Developing robotic manipulation policies is iterative and hypothesis-driven: researchers test tactile sensing, gripper geometries, and sensor placements through real-world data collection and training. Yet even minor end-effector changes…
Simulations of biological macromolecules play an important role in understanding the physical basis of a number of complex processes such as protein folding. Even with increasing computational power and evolution of specialized…
Non-local energy transfer between bound electronic states close to the ionisation threshold is employed for efficient state preparation in dilute atom systems from technological foundations to quantum computing. The generalisation to…
Repeated-measure designs allow comparisons within a group as well as between groups, and are commonly referred to as split-plot designs. While originating in agricultural experiments, they are now widely used in medical research,…