Related papers: ChemGen: Code Generation for Multispecies Chemical…
The current work presents a novel COllaborative Open-source Lattice Boltzmann Method framework, so-called CooLBM. The computational framework is developed for the simulation of single and multi-component multi-phase problems, along with a…
In this paper, we present ChemRecon, a meta-database and Python interface for integrating and exploring biochemical data across multiple heterogeneous resources by consolidating compounds, reactions, enzymes, molecular structures, and…
The inverse design of molecules has challenged chemists for decades. In the past years, machine learning and artificial intelligence have emerged as new tools to generate molecules tailoring desired properties, but with the limit of relying…
The computation of complex neutral/ionised chemical equilibrium compositions is invaluable to obtain scientific insights of, for example, the atmospheres of extrasolar planets and cool stars. We present FastChem 2, a new version of the…
As quantum computing advances toward fault-tolerant architectures, quantum error detection (QED) has emerged as a practical and scalable intermediate strategy in the transition from error mitigation to full error correction. By identifying…
Significant advancements have been made in the capabilities of code large language models, leading to their rapid adoption and application across a wide range of domains. However, their further advancements are often constrained by the…
This paper delivers a software -- libEMM -- for 3D controlled-source electromagnetics (CSEM) modelling in fictitious wave domain, based on the newly developed high-order finite-difference time-domain (FDTD) method on non-uniform grid. The…
Generative AI (GenAI) has demonstrated remarkable capabilities in code generation, and its integration into complex product modeling and simulation code generation can significantly enhance the efficiency of the system design phase in…
Producing high-quality code across multiple programming languages is increasingly important as today's software systems are built on heterogeneous stacks. Large language models (LLMs) have advanced the state of automated programming, yet…
Deep learning has demonstrated great abilities in various code generation tasks. However, despite the great convenience for some developers, many are concerned that the code generators may recite or closely mimic copyrighted training data…
Inference of Convolutional Neural Networks in time critical applications usually requires a GPU. In robotics or embedded devices these are often not available due to energy, space and cost constraints. Furthermore, installation of a deep…
Remarkable progress has been made in automated problem solving through societies of agents based on large language models (LLMs). Computational fluid dynamics (CFD), as a complex problem, presents unique challenges in automated simulations…
CHEMSMART (Chemistry Simulation and Modeling Automation Toolkit) is an open-source, Python-based framework designed to streamline quantum chemistry workflows for homogeneous catalysis and molecular modeling. By integrating job preparation,…
This work presents a large language model (LLM)-based agent OpenFOAMGPT tailored for OpenFOAM-centric computational fluid dynamics (CFD) simulations, leveraging two foundation models from OpenAI: the GPT-4o and a chain-of-thought…
For an educational purpose we develop the Python package AutoFreeFem which generates all ingredients for shape optimization with non-linear multi-physics in FreeFEM++ and also outputs the expressions for use in LaTex. As an input, the…
Controllable synthetic data generation can substantially lower the annotation cost of training data. Prior works use diffusion models to generate driving images conditioned on the 3D object layout. However, those models are trained on…
OpenSBLI is an open-source code-generation system for compressible fluid dynamics (CFD) on heterogeneous computing architectures. Written in Python, OpenSBLI is an explicit high-order finite-difference solver on structured curvilinear…
TenCirChem is an open-source Python library for simulating variational quantum algorithms for quantum computational chemistry. TenCirChem shows high performance on the simulation of unitary coupled-cluster circuits, using compact…
Multi-agent systems, where multiple agents (generative AI models + tools) collaborate, are emerging as an effective pattern for solving long-running, complex tasks in numerous domains. However, specifying their parameters (such as models,…
Automatically generating compilable programs with (or without) natural language descriptions has always been a touchstone problem for computational linguistics and automated software engineering. Existing deep-learning approaches model code…