相关论文: Reaction rate calculation by parallel path swappin…
Diffusion models achieve state-of-the-art generative performance but suffer from high computational costs during inference due to the repeated evaluation of a heavy neural network. In this work, we propose Dual-Rate Diffusion, a method to…
We investigate the potential of numerical algorithms to decipher the kinetic parameters involved in multi-step chemical reactions. To this end we study a dimerization kinetics of protein as a model system. We follow the dimerization…
Hyperparameter optimization is both a practical issue and an interesting theoretical problem in training of deep architectures. Despite many recent advances the most commonly used methods almost universally involve training multiple and…
The subtracted kernel approach is shown to be a powerful method to be implemented recursively in scattering equations with regular plus point-like interactions. The advantages of the method allows one to recursively renormalize the…
There exist several methods for simulating biological and physical systems as represented by chemical reaction networks. Systems with low numbers of particles are frequently modelled as discrete-state Markov jump processes and are typically…
Solving chemistry is an integral part of reacting flow simulations, usually dominating the computational cost. Among the different strategies to accelerate the solution of chemistry and to achieve realizable simulations, the use of Dynamic…
We created an efficient algorithm suitable for graphics processing units (GPUs) to perform Monte Carlo simulations of a subset of reaction-diffusion models. The algorithm uses techniques that are specific to GPU programming, and combines…
A sampling procedure to compute exactly the rate of activated processes arising in systems at equilibrium or nonequilibrium steady state is presented. The procedure is a generalization of the method in [A. Warmflash, P. Bhimalapuram, and A.…
Faced with massive data, subsampling is a commonly used technique to improve computational efficiency, and using nonuniform subsampling probabilities is an effective approach to improve estimation efficiency. For computational efficiency,…
Energy reconstruction in calorimeters operating in high luminosity particle colliders has become a remarkable challenge. In this scenario, pulses from a calorimeter front-end output overlap each other (pile-up effect), compromising the…
Simulated and parallel tempering are families of Markov Chain Monte Carlo algorithms where a temperature parameter is varied during the simulation to overcome bottlenecks to convergence due to multimodality. In this work we introduce and…
A numerical method to efficiently solve for mixing and reaction of scalars in a two-dimensional flow field at large P\'eclet numbers but otherwise arbitrary Damk\"ohler numbers is reported. We consider a strip of one reactant in a pool of…
We previously developed an algorithm, called resolution exchange, which improves canonical sampling of atomic resolution models by swapping conformations between high- and low-resolution simulations[1]. Here, we demonstrate a generally…
Finding optimal reaction coordinates and predicting accurate kinetic rates for activated processes are two of the foremost challenges of molecular simulations. We introduce an algorithm that tackles the two problems at once: starting from a…
Using simulations or experiments performed at some set of temperatures to learn about the physics or chemistry at some other arbitrary temperature is a problem of immense practical and theoretical relevance. Here we develop a framework…
The time evolution of the thermally activated decay rates is considered. This evolution is of particular importance for the recent nanoscale experiments discussed in the literature, where the potential barrier is relatively low (or the…
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…
Parallel tempering Monte Carlo has proven to be an efficient method in optimization and sampling applications. Having an optimized temperature set enhances the efficiency of the algorithm through more-frequent replica visits to the…
We present three algorithms for calculating rate constants and sampling transition paths for rare events in simulations with stochastic dynamics. The methods do not require a priori knowledge of the phase space density and are suitable for…
The use of random sampling in decision-making and control has become popular with the ease of access to graphic processing units that can generate and calculate multiple random trajectories for real-time robotic applications. In contrast to…