Related papers: ChemGen: Code Generation for Multispecies Chemical…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
Simulation plays a key role in scaling robot learning and validating policies, but constructing simulations remains a labor-intensive process. This paper introduces ReGen, a generative simulation framework that automates simulation design…
The electrical and electronic engineering has used parallel programming to solve its large scale complex problems for performance reasons. However, as parallel programming requires a non-trivial distribution of tasks and data, developers…
Recent progress of deep generative models in the vision and language domain has stimulated significant interest in more structured data generation such as molecules. However, beyond generating new random molecules, efficient exploration and…
The computational power increases over the past decades havegreatly enhanced the ability to simulate chemical reactions andunderstand ever more complex transformations. Tensor contractions are the fundamental computational building block of…
An integrated computational framework is introduced to study complex engineering systems through physics-based ensemble simulations on heterogeneous supercomputers. The framework is primarily designed for the quantitative assessment of…
Combinatorial testing is a widely adopted technique for efficiently detecting faults in software. The quality of combinatorial test generators plays a crucial role in achieving effective test coverage. Evaluating combinatorial test…
CG-Kit is a new code generation toolkit that we propose as a solution for portability and maintainability for scientific computing applications. The development of CG-Kit is rooted in the urgent need created by the shifting landscape of…
Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However, running these simulations remains challenging due to the…
The proper choice of collective variables (CVs) is central to biased-sampling free energy reconstruction methods in molecular dynamics simulations. The PLUMED 2 library, for instance, provides several sophisticated CV choices, implemented…
Computational load imbalance is a well-known performance issue in multiprocessor reacting flow simulations utilizing directly integrated chemical kinetics. We introduce an open-source dynamic load balancing model named DLBFoam to address…
Synthetic polymeric materials underpin fundamental technologies in the energy, electronics, consumer goods, and medical sectors, yet their development still suffers from prolonged design timelines. Although polymer informatics tools have…
Astrochemical modeling is needed for understanding the formation and evolution of interstellar molecules, and for extracting physical information from spectroscopic observations of interstellar clouds. The modeling usually involves handling…
The development of AI-assisted chemical synthesis tools requires comprehensive datasets covering diverse reaction types, yet current high-throughput experimental (HTE) approaches are expensive and limited in scope. Chemical literature…
For the calculation of complex neutral/ionized gas phase chemical equilibria, we present a semi-analytical versatile and efficient computer program, called FastChem. The applied method is based on the solution of a system of coupled…
In the era of data-driven science, conducting computational experiments that involve analysing large datasets using heterogeneous computational clusters, is part of the everyday routine for many scientists. Moreover, to ensure the…
Test-time scaling has emerged as a promising approach for improving code generation by exploring large solution spaces at inference time. However, existing methods often rely on public test cases that are unavailable in practice, or require…
The cost of combustion simulations is often dominated by the evaluation of net production rates of chemical species and mixture thermodynamics (thermochemistry). Execution on computing accelerators (XPUs) like graphic processing units…
The rise of mixed reality systems such as Microsoft HoloLens has prompted an increase in interest in the fields of 2D and 3D holography. Already applied in fields including telecommunications, imaging, projection, lithography, beam shaping…
Automatic generation of high-quality commit messages for code commits can substantially facilitate software developers' works and coordination. However, the semantic gap between source code and natural language poses a major challenge for…