相关论文: ChemKED: a human- and machine-readable data standa…

Distributed networks and real-time systems are becoming the most important components for the new computer age, the Internet of Things (IoT), with huge data streams or data sets generated from sensors and data generated from existing legacy…

Predicting the degradation processes of molecules over long timescales is a key aspect of industrial materials design. However, it is made computationally challenging by the need to construct large networks of chemical reactions that are…

Generation and analysis of time-series data is relevant to many quantitative fields ranging from economics to fluid mechanics. In the physical sciences, structures such as metastable and coherent sets, slow relaxation processes, collective…

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…

PLUMED-GUI is an interactive environment to develop and test complex PLUMED scripts within the Visual Molecular Dynamics (VMD) environment. Computational biophysicists can take advantage of both PLUMED's rich syntax to define collective…

Performing alchemical transformations, in which one molecular system is nonphysically changed to another system, is a popular approach adopted in performing free energy calculations associated with various biophysical processes, such as…

As sensing technology proliferates and becomes affordable to the general public, there is a growing trend in citizen science where scientists and volunteers form a strong partnership in conducting scientific research including problem…

The Combustion Toolbox (CT) is a newly developed open-source thermochemical code designed to solve problems involving chemical equilibrium for both gas- and condensed-phase species. The kernel of the code is based on the theoretical…

Chemical kinetic models are an essential component in the development and optimisation of combustion devices through their coupling to multi-dimensional simulations such as computational fluid dynamics (CFD). Low-dimensional kinetic models…

Estimating instruction-level throughput is critical for many applications: multimedia, low-latency networking, medical, automotive, avionic, and industrial control systems all rely on tightly calculable and accurate timing bounds of their…

This work introduces ChemPlasKin, a freely accessible solver optimized for zero-dimensional (0D) simulations of chemical kinetics of neutral gas in non-equilibrium plasma environments. By integrating the electron Boltzmann equation solver,…

We use the PyNeb 1.1.16 Python package to evaluate the atomic datasets available for the spectral modeling of [Fe II] and [Fe III], which list level energies, A-values, and effective collision strengths. Most datasets are reconstructed from…

In this work, we introduce the Keep Emotional and Essential Memory (KEEM) dataset, a novel generation-based dataset designed to enhance memory updates in long-term conversational systems. Unlike existing approaches that rely on simple…

The progress of Anomaly Detection (AD) in safety-critical domains, such as transportation, is severely constrained by the lack of large-scale, real-world benchmarks. To address this, we introduce EngineAD, a novel, multivariate dataset…

The development of materials science is undergoing a shift from empirical approaches to data-driven and algorithm-oriented research paradigm. The state-of-the-art platforms are confined to inorganic crystals, with limited chemical space,…

An open source two-dimensional (2D) thermal finite element (FE) model of the Directed Energy Deposition (DED) process is developed using the Python-based FEniCS framework. The model incrementally deposits material ahead of the laser focus…

Large Multimodal Models (LMMs) encode rich factual knowledge via cross-modal pre-training, yet their static representations struggle to maintain an accurate understanding of time-sensitive factual knowledge. Existing benchmarks remain…

The rise of social media platforms has brought about a new digital culture called memes. Memes, which combine visuals and text, can strongly influence public opinions on social and cultural issues. As a result, people have become interested…

Observational data collected during experiments, such as the planned Fire and Smoke Model Evaluation Experiment (FASMEE), are critical for progressing and transitioning coupled fire-atmosphere models like WRF-SFIRE and WRF-SFIRE-CHEM into…

Running complex sets of machine learning experiments is challenging and time-consuming due to the lack of a unified framework. This leaves researchers forced to spend time implementing necessary features such as parallelization, caching,…