After gathering data through experimentation or observation, researchers analyze it in order to identify potential causal relationships. An inverse relationship is one possible relationship between variables. What is an inverse relationship, and what properties does one exhibit? When two variables have an...
structure-property relationshipschemoinformaticsinverse QSPRmolecular generationde novo designThe use of computer tools to solve chemistry‐related problems – chemoinformatics – has given rise to a large number of publications. Among all chemoinformatics techniques, the use of statistically based approaches ...
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DING to have more negative average formation energy compared to the random baseline, with PGN and DQN outperforming DING. This behavior is expected, as the models are either rewarded for (in the case of PGN and DQN) or conditioned to (in the case of DING) generate compounds with more negat...
The rational design of molecules with desired properties is a long-standing challenge in chemistry. Generative neural networks have emerged as a powerful approach to sample novel molecules from a learned distribution. Here, we propose a conditional gener
this analysis aims to highlight learned correlations without introducing additional assumptions, we hope these findings can be used in conjunction with model explainability methods such as SHAP87or LIME88on the property prediction models themselves to reveal important composition-property relationships. ...
and resulting optical properties proves challenging24,25. Employing an ML approach capable of elucidating the direct mapping function from target optical properties to laser parameters and unraveling these intricate relationships holds significant potential in enabling the inverse design of photonic surfaces....
Structure-antioxidant activity relationships of flavonoids and phenolic acids Free Radic Biol Med, 20 (1996), pp. 933-956 View PDFView articleView in ScopusGoogle Scholar 19 Wiseman SA, Balentine DA, Frei B Antioxidants in tea Crit Rev Food Sci Nutr, 37 (1997), pp. 705-718 CrossrefView ...
First, in direct design strategies,11,12 ML models are trained to learn polymer structure-to-property relationships from known labelled polymer data. This approach can be used for virtual screening of polymer structure libraries to find the candidate with the best predicted properties. This provides...
Sun, J. How does digital finance encourage the use of renewable energy in China? Inverse relationships from green finance. Environ Sci Pollut Res 30, 120576–120589 (2023). https://doi.org/10.1007/s11356-023-30371-5 Download citation Received27 July 2023 Accepted06 October 2023 Published09 No...