Dataset Information

Comprehensive exploration of graphically defined reaction spaces.

ABSTRACT: Existing reaction transition state (TS) databases are comparatively small and lack chemical diversity. Here, this data gap has been addressed using the concept of a graphically-defined model reaction to comprehensively characterize a reaction space associated with C, H, O, and N containing molecules with up to 10 heavy (non-hydrogen) atoms. The resulting dataset is composed of 176,992 organic reactions possessing at least one validated TS, activation energy, heat of reaction, reactant and product geometries, frequencies, and atom-mapping. For 33,032 reactions, more than one TS was discovered by conformational sampling, allowing conformational errors in TS prediction to be assessed. Data is supplied at the GFN2-xTB and B3LYP-D3/TZVP levels of theory. A subset of reactions were recalculated at the CCSD(T)-F12/cc-pVDZ-F12 and ωB97X-D2/def2-TZVP levels to establish relative errors. The resulting collection of reactions and properties are called the Reaction Graph Depth 1 (RGD1) dataset. RGD1 represents the largest and most chemically diverse TS dataset published to date and should find immediate use in developing novel machine learning models for predicting reaction properties.

SUBMITTER: Zhao Q

PROVIDER: S-EPMC10025260 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature

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Comprehensive exploration of graphically defined reaction spaces.

Zhao Qiyuan Q Vaddadi Sai Mahit SM Woulfe Michael M Ogunfowora Lawal A LA Garimella Sanjay S SS Isayev Olexandr O Savoie Brett M BM

Scientific data 20230320 1

Existing reaction transition state (TS) databases are comparatively small and lack chemical diversity. Here, this data gap has been addressed using the concept of a graphically-defined model reaction to comprehensively characterize a reaction space associated with C, H, O, and N containing molecules with up to 10 heavy (non-hydrogen) atoms. The resulting dataset is composed of 176,992 organic reactions possessing at least one validated TS, activation energy, heat of reaction, reactant and produc ...[more]

PMID: 36935430

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Project description:The mid- and high-level visual properties supporting object perception in the ventral visual pathway are poorly understood. In the absence of well-specified theory, many groups have adopted a data-driven approach in which they progressively interrogate neural units to establish each unit's selectivity. Such methods are challenging in that they require search through a wide space of feature models and stimuli using a limited number of samples. To more rapidly identify higher-level features underlying human cortical object perception, we implemented a novel functional magnetic resonance imaging method in which visual stimuli are selected in real-time based on BOLD responses to recently shown stimuli. This work was inspired by earlier primate physiology work, in which neural selectivity for mid-level features in IT was characterized using a simple parametric approach (Hung et al., 2012). To extend such work to human neuroimaging, we used natural and synthetic object stimuli embedded in feature spaces constructed on the basis of the complex visual properties of the objects themselves. During fMRI scanning, we employed a real-time search method to control continuous stimulus selection within each image space. This search was designed to maximize neural responses across a pre-determined 1 cm(3) brain region within ventral cortex. To assess the value of this method for understanding object encoding, we examined both the behavior of the method itself and the complex visual properties the method identified as reliably activating selected brain regions. We observed: (1) Regions selective for both holistic and component object features and for a variety of surface properties; (2) Object stimulus pairs near one another in feature space that produce responses at the opposite extremes of the measured activity range. Together, these results suggest that real-time fMRI methods may yield more widely informative measures of selectivity within the broad classes of visual features associated with cortical object representation.

Dataset Information

Comprehensive exploration of graphically defined reaction spaces.

Publications

Comprehensive exploration of graphically defined reaction spaces.

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