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Found 6 papers, 2 papers with code
Uncertainty Quantification in Deep Neural Networks through Statistical Inference on Latent Space
Using the latent-space representation generated by the fraction of training set that the network classifies correctly, we build a statistical model that is able to capture the likelihood of a given prediction.
Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence
Heterogeneous catalysis is an example of a complex materials function, governed by an intricate interplay of several processes, e. g., the different surface chemical reactions, and the dynamic re-structuring of the catalyst material at reaction conditions.
Materials Science
Data-driven equation for drug-membrane permeability across drugs and membranes
Beyond the widely recognized correlation with hydrophobicity, we additionally consider the functional relationship between passive permeation and acidity.
Chemical Physics Soft Condensed Matter
TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions
Mutual information determines the relevance of features in terms of their joint mutual dependence to the property of interest.
New Tolerance Factor to Predict the Stability of Perovskite Oxides and Halides
Predicting the stability of the perovskite structure remains a longstanding challenge for the discovery of new functional materials for photovoltaics, fuel cells, and many other applications.
Materials Science
Identifying Consistent Statements about Numerical Data with Dispersion-Corrected Subgroup Discovery
Existing algorithms for subgroup discovery with numerical targets do not optimize the error or target variable dispersion of the groups they find.
