排序方式: 共有31条查询结果,搜索用时 15 毫秒
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Philippe Schwaller Riccardo Petraglia Valerio Zullo Vishnu H. Nair Rico Andreas Haeuselmann Riccardo Pisoni Costas Bekas Anna Iuliano Teodoro Laino 《Chemical science》2020,11(12):3316
We present an extension of our Molecular Transformer model combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state of the art for predicting reactants as well as reagents, solvents and catalysts for each retrosynthetic step. We introduce four metrics (coverage, class diversity, round-trip accuracy and Jensen–Shannon divergence) to evaluate the single-step retrosynthetic models, using the forward prediction and a reaction classification model always based on the transformer architecture. The hypergraph is constructed on the fly, and the nodes are filtered and further expanded based on a Bayesian-like probability. We critically assessed the end-to-end framework with several retrosynthesis examples from literature and academic exams. Overall, the frameworks have an excellent performance with few weaknesses related to the training data. The use of the introduced metrics opens up the possibility to optimize entire retrosynthetic frameworks by focusing on the performance of the single-step model only.We present an extension of our Molecular Transformer model combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. 相似文献
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Perception of static and dynamic acoustic cues to place of articulation in initial stop consonants 总被引:1,自引:0,他引:1
D Kewley-Port D B Pisoni M Studdert-Kennedy 《The Journal of the Acoustical Society of America》1983,73(5):1779-1793
Two recent accounts of the acoustic cues which specify place of articulation in syllable-initial stop consonants claim that they are located in the initial portions of the CV waveform and are context-free. Stevens and Blumstein [J. Acoust. Soc. Am. 64, 1358-1368 (1978)] have described the perceptually relevant spectral properties of these cues as static, while Kewley-Port [J. Acoust. Soc. Am. 73, 322-335 (1983)] describes these cues as dynamic. Three perceptual experiments were conducted to test predictions derived from these accounts. Experiment 1 confirmed that acoustic cues for place of articulation are located in the initial 20-40 ms of natural stop-vowel syllables. Next, short synthetic CV's modeled after natural syllables were generated using either a digital, parallel-resonance synthesizer in experiment 2 or linear prediction synthesis in experiment 3. One set of synthetic stimuli preserved the static spectral properties proposed by Stevens and Blumstein. Another set of synthetic stimuli preserved the dynamic properties suggested by Kewley-Port. Listeners in both experiments identified place of articulation significantly better from stimuli which preserved dynamic acoustic properties than from those based on static onset spectra. Evidently, the dynamic structure of the initial stop-vowel articulatory gesture can be preserved in context-free acoustic cues which listeners use to identify place of articulation. 相似文献
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The x-ray diffraction intensities of Bragg reflections have been measured at room temperature for thulium selenide, samarium sulphide, samarium selenide and samarium telluride. On the basis of a common amplitude approximation, the Debye-Waller factor, the mean amplitude of vibration and the Debye temperature have been evaluated. The values of the Debye temperatures and mean amplitudes of vibration are 176±16°K, 0·185 ± 0·017 Å (TmSe), 155 ± 7°K, 0·244 ± 0·012 Å (SmS), 153 ± 14°K, 0·221 ± 0·020 Å (SmSe) and 151 ± 20°K, 0·204 ± 0·027 Å (SmTe). 相似文献
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BT Johns TM Gruenenfelder DB Pisoni MN Jones 《The Journal of the Acoustical Society of America》2012,132(2):EL74-EL80
The relative abilities of word frequency, contextual diversity, and semantic distinctiveness to predict accuracy of spoken word recognition in noise were compared using two data sets. Word frequency is the number of times a word appears in a corpus of text. Contextual diversity is the number of different documents in which the word appears in that corpus. Semantic distinctiveness takes into account the number of different semantic contexts in which the word appears. Semantic distinctiveness and contextual diversity were both able to explain variance above and beyond that explained by word frequency, which by itself explained little unique variance. 相似文献
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Previous research has identified a "synchrony window" of several hundred milliseconds over which auditory-visual (AV) asynchronies are not reliably perceived. Individual variability in the size of this AV synchrony window has been linked with variability in AV speech perception measures, but it was not clear whether AV speech perception measures are related to synchrony detection for speech only or for both speech and nonspeech signals. An experiment was conducted to investigate the relationship between measures of AV speech perception and AV synchrony detection for speech and nonspeech signals. Variability in AV synchrony detection for both speech and nonspeech signals was found to be related to variability in measures of auditory-only (A-only) and AV speech perception, suggesting that temporal processing for both speech and nonspeech signals must be taken into account in explaining variability in A-only and multisensory speech perception. 相似文献
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A rigorous investigation of the identification of a heterogeneousflexural rigidity coefficient in the Euler-Bernoulli steady-statebeam theory in the presence of a prescribed load is presented.Mathematically, this study is an extension to higher-order differentialequations of the coefficient identification problem analysedby Marcellini (1982) for the one-dimensional Poisson equation.In addition, various types of boundary conditions are discussed.Conditions for the well-posedness of these inverse problemsare established and, furthermore, numerical results obtainedusing a regularization algorithm are presented. 相似文献
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The sensitivity of all ion trap mass spectrometry (ITMS) methods is dependent on the trapping efficiency of the instrument. For ITMS instruments utilizing external ion sources, such as laser desorption, trapping efficiency is known to depend on the phase and amplitude of the radio frequency (RF) potential applied to the ring electrode at the time of ion introduction. It is remarkable that, in a considerable body of literature, no consensus exists regarding the effects of these parameters on the efficacy of trapping externally generated ions. In this paper, a summary of the literature is presented in order to highlight significant discrepancies. New laser desorption ion trap mass spectrometry (LD-ITMS) data are also presented, from which conclusions are drawn in our effort to clarify some of the confusion. Copyright 1999 John Wiley & Sons, Ltd. 相似文献