Improved GNNs for Log D7.4 Prediction by Transferring Knowledge from Low-Fidelity Data
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01564
Abstract: The n-octanol/buffer solution distribution coefficient at pH = 7.4 (log D7.4) is an indicator of lipophilicity, and it influences a wide variety of absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties and druggability of compounds. In… read more here.
Keywords: fidelity data; low fidelity; log; log prediction ... See more keywords
The fusion method based on small-sample aerodynamic thermal and force data
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DOI: 10.1063/5.0244936
Abstract: At present, high-fidelity data are expensive to acquire. When fusing limited high-fidelity data, the small-sample size introduces problems such as missing information and sample bias, which leads to overfitting of the results and accuracy degradation.… read more here.
Keywords: high fidelity; method; sample aerodynamic; small sample ... See more keywords
Bayesian Uncertainty Quantification with Multi-Fidelity Data and Gaussian Processes for Impedance Cardiography of Aortic Dissection
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DOI: 10.3390/e22010058
Abstract: In 2000, Kennedy and O’Hagan proposed a model for uncertainty quantification that combines data of several levels of sophistication, fidelity, quality, or accuracy, e.g., a coarse and a fine mesh in finite-element simulations. They assumed… read more here.
Keywords: impedance cardiography; fidelity; uncertainty; uncertainty quantification ... See more keywords