Related papers: ChemGen: Code Generation for Multispecies Chemical…
This paper introduces a new platform to accelerate the modeling of complex aerothermochemical interactions in new turbomachines, turbo-reactors, to decarbonise chemical processes. While previous work has aerothermally demonstrated the…
Visual designers naturally draw inspiration from multiple visual references, combining diverse elements and aesthetic principles to create artwork. However, current image generative frameworks predominantly rely on single-source inputs --…
equilibrium-c (eqc) is a program for computing the composition of gas mixtures in chemical equilibrium. In typical usage, the program is given a known thermodynamic state, such as fixed temperature and pressure, as well as an initial…
Acquiring and annotating surgical data is often resource-intensive, ethical constraining, and requiring significant expert involvement. While generative AI models like text-to-image can alleviate data scarcity, incorporating spatial…
Quantum Chemistry (QC) is one of the most promising applications of Quantum Computing. However, present quantum processing units (QPUs) are still subject to large errors. Therefore, noisy intermediate-scale quantum (NISQ) hardware is…
Engineering software for robotics applications requires multidomain and application-specific solutions. Model-driven engineering and modeling language integration provide means for developing specialized, yet reusable models of robotics…
Diversification of digital applications and workloads has driven the development of diverse datacenter architectures on ever-larger scales. These datacenters consist of complex IT, power, and cooling systems with interdependencies that…
In this paper, we are interested in the acceleration of numerical simulations. We focus on a hypersonic planetary reentry problem whose simulation involves coupling fluid dynamics and chemical reactions. Simulating chemical reactions takes…
Numerical methods have become a powerful tool for research in astrophysics, but their utility depends critically on the availability of suitable simulation codes. This calls for continuous efforts in code development, which is necessitated…
Physicists at the Large Hadron Collider (LHC) rely on detailed simulations of particle collisions to build expectations of what experimental data may look like under different theory modeling assumptions. Petabytes of simulated data are…
High-speed chemically active flows present significant computational challenges due to their disparate space and time scales, where stiff chemistry often dominates simulation time. While modern supercomputing scientific codes achieve…
The development of large language models and multi-modal models has enabled the appealing idea of generating novel molecules from text descriptions. Generative modeling would shift the paradigm from relying on large-scale chemical screening…
Code generation problems differ from common natural language problems - they require matching the exact syntax of the target language, identifying happy paths and edge cases, paying attention to numerous small details in the problem spec,…
The Mutation++ library provides accurate and efficient computation of physicochemical properties associated with partially ionized gases in various degrees of thermal nonequilibrium. With v1.0.0, users can compute thermodynamic and…
We present work flows and a software module for machine learning model building in surface science and heterogeneous catalysis. This includes fingerprinting atomic structures from 3D structure and/or connectivity information, it includes…
Scientific data visualization is pivotal for transforming raw data into comprehensible visual representations, enabling pattern recognition, forecasting, and the presentation of data-driven insights. However, novice users often face…
Generative AI and large language models (LLMs) have shown strong capabilities in code understanding, but their use in cybersecurity, particularly for malware detection and analysis, remains limited. Existing detection systems often fail to…
Multi-agent frameworks with Large Language Models (LLMs) have become promising tools for generating general-purpose programming languages using test-driven development, allowing developers to create more accurate and robust code. However,…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
Manipulation policies deployed in uncontrolled real-world scenarios are faced with great in-category geometric diversity of everyday objects. In order to function robustly under such variations, policies need to work in a category-level…