表面跳跃嵌套实例训练套件用于激发状态学习
Robin Curth1,2, Theodor E Röhrkasten3, Carolin Müller4
1Leipzig University, Wilhelm Ostwald Institute for Physical and Theoretical Chemistry, Linnéstraße 2, Leipzig, 04103, Germany.
Scientific data
|July 27, 2025
概括
我们创建了SHNITSEL,这是对有机分子进行量子化学计算的大型数据集. 本资源有助于机器学习模型开发,以了解激发状态属性.
科学领域:
- 计算化学的计算化学
- 量子力学就是量子力学.
- 摄影化学的使用.
背景情况:
- 对分子光化学和光物理学的理论研究对于理解自然过程至关重要.
- 计算密集的量子化学计算限制了直接模拟和机器学习 (ML) 模型开发.
- 现有的数据限制阻碍了模拟激发状态属性的进展.
研究的目的:
- 推出SHNITSEL,一个全面的数据库,用于对有机分子的初始计算.
- 为训练和验证机器学习模型提供一个强大的基准数据集.
- 加快开发基于ML的方法来预测激发状态属性.
主要方法:
- 创建了9个有机分子的418,870个ab-initio数据点的数据集.
- 包括对基态和激发状态 (单元/三元) 的高精度量子化学特性.
- 与电子状态合相关的内置属性,如非adiabatic合,过渡双极和旋转轨道合.
主要成果:
- 建立了SHNITSEL,这是一个用于分子激发状态研究的大规模,高质量的数据集.
- 该数据集包含各种量子化学特性,对于光物理和光化学研究至关重要.
- 施尼塞尔允许对现有和新型ML模型进行严格的基准测试.
结论:
- 施尼塞尔显著降低了在激发状态化学中开发ML模型的障碍.
- 该存储库促进了光化学和光物理学计算建模方面的进步.
- 预计这项资源将推动在预测和理解分子激发状态方面的创新.
更多相关视频
08:43Combined Shuttle-Box Training with Electrophysiological Cortex Recording and Stimulation as a Tool to Study Perception and Learning
Published on: October 22, 2015
10.4K
20:12Using MazeSuite and Functional Near Infrared Spectroscopy to Study Learning in Spatial Navigation
Published on: October 8, 2011
30.7K
相关概念视频
Introduction to Learning
533
Learning is the process of acquiring knowledge or skills through practice or experience, leading to long-lasting behavioral changes. This acquisition occurs through interaction with the environment and requires practice or experience. For instance, mastering a skill such as surfing requires considerable practice and experience, highlighting the essential role of repeated interactions with the environment in learning.
In contrast to learned behaviors, unlearned behaviors such as crying, sexual...
In contrast to learned behaviors, unlearned behaviors such as crying, sexual...
533
Hybridization of Atomic Orbitals I
49.0K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
49.0K
Observational Learning
314
Albert Bandura's observational learning, also known as imitation or modeling, occurs when a person observes and imitates another's behavior. It is a quicker process than operant conditioning. A well-known example is the Bobo doll study, where children who saw an adult acting aggressively towards the doll were more likely to act aggressively when left alone, compared to those who observed a nonaggressive adult. Many psychologists view observational learning as a form of latent learning...
314
Associative Learning
579
Associative learning is a fundamental concept in behavioral psychology, wherein a connection is established between two stimuli or events, leading to a learned response. This process is critical in understanding how behaviors are acquired and modified. Conditioning, the mechanism through which associations are formed, can be divided into two main types: classical conditioning and operant conditioning, each elucidating different aspects of associative learning.
Classical conditioning, also known...
Classical conditioning, also known...
579
Hybridization of Atomic Orbitals II
33.8K
sp3d and sp3d 2 Hybridization
33.8K
Inductive Effects on Chemical Shift: Overview
1.3K
The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
1.3K
