相关论文: How to Differentiate Collective Variables in Free …
Component-Based Development (CBD) is a popular approach to mitigating the costs of creating software systems. However, it is not clear to what extent the core component selection and adaptation activities of CBD can be implemented to…
Diversity plays a vital role in many text generating applications. In recent years, Conditional Variational Auto Encoders (CVAE) have shown promising performances for this task. However, they often encounter the so called KL-Vanishing…
Collective variables (CVs) play a crucial role in capturing rare events in high-dimensional systems, motivating the continual search for principled approaches to their design. In this work, we revisit the framework of quantitative coarse…
Vibe Coding (VC) is a form of software development assisted by generative AI, in which developers describe the intended functionality or logic via natural language prompts, and the AI system generates the corresponding source code. VC can…
This paper introduces ChemGen, a software package that uses code generation to integrate multispecies thermodynamics and chemical kinetics into C+-based computational physics codes. ChemGen aims to make chemical kinetics more accessible in…
Machine learning methods provide a general framework for automatically finding and representing the essential characteristics of simulation data. This task is particularly crucial in enhanced sampling simulations. There we seek a few…
We investigate an application in the automatic tuning of computer codes, an area of research that has come to prominence alongside the recent rise of distributed scientific processing and heterogeneity in high-performance computing…
The Virtual Element Method (VEM) is an extension of the Finite Element Method (FEM) used for handling polytopal meshes. This paper provides a brief introduction to the VEM for a two-dimensional Laplacian problem. Additionally, it highlights…
While recent advances in AI have transformed protein structure prediction, protein function is also strongly influenced by the thermodynamic and kinetic features encoded in its underlying free-energy surface. Here, we propose a…
PLUMED is an open-source software package that is widely used for analyzing and enhancing molecular dynamics simulations that works in conjunction with most available molecular dynamics softwares. While the computational cost of PLUMED…
Vector Quantized Variational Autoencoders (VQ-VAEs) leverage self-supervised learning through reconstruction tasks to represent continuous vectors using the closest vectors in a codebook. However, issues such as codebook collapse persist in…
Convolutional codes are constructed, designed and analysed using row and/or block structures of unit algebraic schemes. Infinite series of such codes and of codes with specific properties are derived. Properties are shown algebraically and…
Collective variable (CV) or order parameter based enhanced sampling algorithms have achieved great success due to their ability to efficiently explore the rough potential energy landscapes of complex systems. However, the degeneracy of…
Rare event sampling is a central problem in modern computational chemistry research. Among the existing methods, transition path sampling (TPS) can generate unbiased representations of reaction processes. However, its efficiency depends on…
Change-of-variables (CoV) formulas allow to reduce complicated probability densities to simpler ones by a learned transformation with tractable Jacobian determinant. They are thus powerful tools for maximum-likelihood learning, Bayesian…
Diffusion-based samplers learn to sample complex, high-dimensional distributions using energies or log densities alone, without training data. Yet, they remain impractical for molecular sampling because they are often slower than molecular…
In this article we present REvolver, a C++ library for renormalization group evolution and automatic flavor matching of the QCD coupling and quark masses, as well as precise conversion between various quark mass renormalization schemes. The…
Automated code generation using large language models (LLMs) has gained attention due to its efficiency and adaptability. However, real-world coding tasks or benchmarks like HumanEval and StudentEval often lack dedicated training datasets,…
We explore how a continuous-variable (CV) quantum computer could solve a classic differential equation, making use of its innate capability to represent real numbers in qumodes. Specifically, we construct variational CV quantum circuits…
Continuous-Variable (CV) devices are a promising platform for demonstrating large-scale quantum information protocols. In this framework, we define a general quantum computational model based on a CV hardware. It consists of vacuum input…