相关论文: PubChemQC PM6: A dataset of 221 million molecules …

This article presents the "PubChemQC B3LYP/6-31G*//PM6" dataset, containing electronic properties of 85,938,443 molecules. It includes orbitals, orbital energies, total energies, dipole moments, and other relevant properties. The dataset…

In this research, we have been constructing a large database of molecules by {\it ab initio} calculations. Currently, we have over 1.53 million entries of 6-31G* B3LYP optimized geometries and ten excited states by 6-31+G* TDDFT…

Data science and machine learning in materials science require large datasets of technologically relevant molecules or materials. Currently, publicly available molecular datasets with realistic molecular geometries and spectral properties…

We introduce a new molecular dataset, named Alchemy, for developing machine learning models useful in chemistry and material science. As of June 20th 2019, the dataset comprises of 12 quantum mechanical properties of 119,487 organic…

We introduce the Vector-QM24 (VQM24) dataset comprehensively covering all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (\textit{p}-block) atoms: C, N, O, F, Si, P, S, Cl, Br. All valid…

A key challenge in automated chemical compound space explorations is ensuring veracity in minimum energy geometries---to preserve intended bonding connectivities. We discuss an iterative high-throughput workflow for connectivity preserving…

We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for $\approx$ 4.2 M equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms. To span this…

Due to rapid advancements in deep learning techniques, the demand for large-volume high-quality databases grows significantly in chemical research. We developed a quantum-chemistry database that includes 443,106 small organic molecules with…

Developing machine learning protocols for molecular simulations requires comprehensive and efficient datasets. Here we introduce the QMe14S dataset, comprising 186,102 small organic molecules featuring 14 elements (H, B, C, N, O, F, Al, Si,…

The development of accurate and efficient machine learning models for predicting the structure and properties of molecular crystals has been hindered by the scarcity of publicly available datasets of structures with property labels. To…

Conical intersections play central roles in photoinduced reactions. However, comprehensive conical-intersection datasets that could advance our understanding of excited-state reaction processes remain scarce. To address this gap, we…

Machine learning approaches in drug discovery, as well as in other areas of the chemical sciences, benefit from curated datasets of physical molecular properties. However, there is a lack of sufficiently large data collections that include…

Artificial intelligence is revolutionizing computational chemistry, bringing unprecedented innovation and efficiency to the field. To further advance research and expedite progress, we introduce the Quantum Open Organic Molecular (QO2Mol)…

Exact calculation of electronic properties of molecules is a fundamental step for intelligent and rational compounds and materials design. The intrinsically graph-like and non-vectorial nature of molecular data generates a unique and…

Since Particulate Matters (PMs) are closely related to people's living and health, it has become one of the most important indicator of air quality monitoring around the world. But the existing sensor-based methods for PM monitoring have…

Accurate thermochemical data with sub-chemical accuracy (within 1 kcal mol$^{-1}$ of the empirical ground truth) are essential for advancing computational chemistry methods. However, existing datasets that reach this level of accuracy…

In the field of quantum machine learning (QML), parametrized quantum circuits (PQCs) -- constructed using a combination of fixed and tunable quantum gates -- provide a promising hybrid framework for tackling complex machine learning…

We present a data-driven approach for the prediction of the electric dipole moment of diatomic molecules, which is one of the most relevant molecular properties. In particular, we apply Gaussian process regression to a novel dataset to show…

Computational quantum chemistry plays a critical role in drug discovery, chemical synthesis, and materials science. While first-principles methods, such as density functional theory (DFT), provide high accuracy in modeling electronic…

Novel halide perovskites with improved stability and optoelectronic properties can be designed via composition engineering at cation and/or anion sites. Data-driven methods, especially high-throughput first principles computations and…