相关论文: Creating a CLOUDY Compatible Database with CHIANTI…

This Mathematica 7.0/8.0 package upgrades and extends the quantum computer simulation code called QDENSITY. Use of the density matrix was emphasized in QDENSITY, although that code was also applicable to a quantum state description. In the…

We present the updated long write-up for version 1.1 of the SPHINX Monte Carlo. The program can be used to simulate polarized nucleon - nucleon collisions at high energies. Spins of colliding particles are taken into account. The program…

Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…

The cosmic-ray database, CRDB, has been gathering cosmic-ray data for the community since 2013. We present a new release, CRDB v4.1, providing many new quantities and data sets, with several improvements made on the code and web interface,…

Our understanding of physical processes in Photodissociation regions or Photon Dominated Regions (PDRs) largely depends on the ability of spectral synthesis codes to reproduce the observed infrared emission-line spectrum. In this paper, we…

We developed PyQUDA, a Python wrapper for QUDA written in Cython, designed to facilitate lattice QCD calculations using the Python programming language. PyQUDA leverages the optimized linear algebra capabilities of NumPy/CuPy/PyTorch, along…

Semantic data fuels many different applications, but is still lacking proper integration into programming languages. Untyped access is error-prone while mapping approaches cannot fully capture the conceptualization of semantic data. In this…

Hamiltonian Truncation (a.k.a. Truncated Spectrum Approach) is an efficient numerical technique to solve strongly coupled QFTs in d=2 spacetime dimensions. Further theoretical developments are needed to increase its accuracy and the range…

Due to the rapid development of science and technology, the importance of imprecise, noisy, and uncertain data is increasing at an exponential rate. Thus, mining patterns in uncertain databases have drawn the attention of researchers.…

The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viable alternative to traditional quantum mechanical (QM)…

Concurrent multiscale methods play an important role in modeling and simulating materials with defects, aiming to achieve the balance between accuracy and efficiency. Atomistic-to-continuum (a/c) coupling methods, a typical class of…

LNT is a modern language for the formal description of concurrent systems. It generalizes traditional process calculi and overcomes their known limitations by incorporating features such as an imperative programming style with direct…

Uncertainty quantification (UQ) in computational chemistry (CC) is still in its infancy. Very few CC methods are designed to provide a confidence level on their predictions, and most users still rely improperly on the mean absolute error as…

The value of uncertainty quantification on predictions for trained neural networks (NNs) on quantum chemical reference data is quantitatively explored. For this, the architecture of the PhysNet NN was suitably modified and the resulting…

Recent disagreement between state-of-the-art quantum chemical methods, coupled cluster with single, double and perturbative triples excitations and fixed-node diffusion Monte Carlo, calls for systematic examination of possible sources of…

The modified quasichemical model in the quadruplet approximation (MQMQA) considers the first- and the second-nearest-neighbor coordination and interactions, particularly useful in describing short-range ordering in complex liquids such as…

Cardinality estimation is a fundamental but long unresolved problem in query optimization. Recently, multiple papers from different research groups consistently report that learned models have the potential to replace existing cardinality…

Progress in both Machine Learning (ML) and Quantum Chemistry (QC) methods have resulted in high accuracy ML models for QC properties. Datasets such as MD17 and WS22 have been used to benchmark these models at some level of QC method, or…

The ever-increasing quality and complexity of astronomical data underscores the need for new and powerful data analysis applications. This need has led to the development of Sherpa, a modeling and fitting program in the CIAO software…

Fine-tuning large language models (LLMs) for specific domain tasks has achieved great success in Text-to-SQL tasks. However, these fine-tuned models often face challenges with multi-turn Text-to-SQL tasks caused by ambiguous or unanswerable…