Related papers: ppsim: A software package for efficiently simulati…
Population annealing is a promising recent approach for Monte Carlo simulations in statistical physics, in particular for the simulation of systems with complex free-energy landscapes. It is a hybrid method, combining importance sampling…
Increasing complexity of scientific simulations and HPC architectures are driving the need for adaptive workflows, where the composition and execution of computational and data manipulation steps dynamically depend on the evolutionary state…
Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many different areas. Quantum computing could greatly aid in this…
The problem of successfully simulating ionic fluids at low temperature and low density states is well known in the simulation literature: using conventional methods, the system is not able to equilibrate rapidly due to the presence of…
In atomistic spin dynamics simulations, the time cost of constructing the space- and time-displaced pair correlation function in real space increases quadratically as the number of spins $N$, leading to significant computational effort. The…
Generative sequence modeling faces a fundamental tension between the expressivity of Transformers and the efficiency of linear sequence models. Existing efficient architectures are theoretically bounded by shallow, single-step linear…
In this work, we present RePlaChem, a software library for reducing detailed large-scale plasma chemical mechanisms to smaller skeletal ones. The library parses a plasma chemical mechanism in the well-established format compatible with the…
The importance and cost of time-domain simulations when studying power systems have exponentially increased in the last decades. With the growing share of renewable energy sources, the slow and predictable responses from large turbines are…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
We present Tsim, an open-source high-throughput simulator for universal noisy quantum circuits targeting quantum error correction. Tsim represents quantum circuits as ZX diagrams, where Pauli channels are modeled as parameterized vertices.…
Simulated nucleotide sequences are widely used in theoretical and empirical molecular evolution studies. Conventional simulators generally use fixed parameter time-homogeneous Markov model for sequence evolution. In this work, we use the…
A single-index model (SIM) provides for parsimonious multi-dimensional nonlinear regression by combining parametric (linear) projection with univariate nonparametric (non-linear) regression models. We show that a particular Gaussian process…
Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational cost arising from the vast number of parameters compared to…
Dynamic high resolution data on human population distribution is of great importance for a wide spectrum of activities and real-life applications, but is too difficult and expensive to obtain directly. Therefore, generating fine-scaled…
The Cellular Potts Model (CPM) is a widely used simulation paradigm for systems of interacting cells that has been used to study scenarios ranging from plant development to morphogenesis, tumour growth and cell migration. Despite their wide…
Comprehensive simulations of the entire biochemistry of cells have great potential to help physicians treat disease and help engineers design biological machines. But such simulations must model networks of millions of molecular species and…
Sequential robot manipulation tasks require finding collision-free trajectories that satisfy geometric constraints across multiple object interactions in potentially high-dimensional configuration spaces. Solving these problems in real-time…
To realize the full potential of quantum computers, we must mitigate qubit errors by developing noise-aware algorithms, compilers, and architectures. Thus, simulating quantum programs on high-performance computing (HPC) systems with…
A major bottleneck in the training process for Zero-Shot Coordination (ZSC) agents is the generation of partner agents that are diverse in collaborative conventions. Current Cross-play Minimization (XPM) methods for population generation…
We have produced a new software package for the simulation of pulsar populations, \textsc{PsrPopPy}, based on the \textsc{Psrpop} package. The codebase has been re-written in Python (save for some external libraries, which remain in their…