Results 21 to 30 of about 3,170,537 (296)
Materials Representation and Transfer Learning for Multi-Property Prediction [PDF]
, 2021 The adoption of machine learning in materials science has rapidly transformed materials property prediction. Hurdles limiting full capitalization of recent advancements in machine learning include the limited development of methods to learn the ...
Carla P., Gomes +3 more
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Outlier-Based Domain of Applicability Identification for Materials Property Prediction Models [PDF]
, 2023 Machine learning models have been widely applied for material property prediction. However, practical application of these models can be hindered by a lack of information about how well they will perform on previously unseen types of materials.
Gihan, Panapitiya, Emily, Saldanha
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Predicting Wine Score based on Physicochemical Properties
Advances in Food Science and Human Nutrition, 2022 Existing wine scoring systems are based on subjective feelings, which are difficult to quantify. Thus, the score of a particular wine has little guidance on the brewing process. In this paper, regression tree and random forest are used to predict wine score by using the physicochemical properties of wine.
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OPERA models for predicting physicochemical properties and environmental fate endpoints [PDF]
Journal of Cheminformatics, 2018 The collection of chemical structure information and associated experimental data for quantitative structure-activity/property relationship (QSAR/QSPR) modeling is facilitated by an increasing number of public databases containing large amounts of useful data.
Kamel Mansouri +3 more
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Triboelectrification and dissolution property enhancements of solid dispersions [PDF]
, 2015 The use of solid dispersion techniques to modify physicochemical properties and improve solubility and dissolution rate may result in alteration to electrostatic properties of particles.
Conway, Barbara R +12 more
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BMC Bioinformatics, 2005 Background Protein subcellular localization is an important determinant of protein function and hence, reliable methods for prediction of localization are needed.
Li Kuo-Bin +3 more
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Informatics in Medicine Unlocked, 2021 Bisphenols are widely used in polymer and packaging industries. But they are contaminating the environment and food chain by degradation, particularly affecting to the human endocrine system.
Monir Uzzaman +6 more
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Connecting Peptide Physicochemical and Antimicrobial Properties by a Rational Prediction Model
PLoS ONE, 2011 The increasing rate in antibiotic-resistant bacterial strains has become an imperative health issue. Thus, pharmaceutical industries have focussed their efforts to find new potent, non-toxic compounds to treat bacterial infections. Antimicrobial peptides (AMPs) are promising candidates in the fight against antibiotic-resistant pathogens due to their ...
Torrent, Marc +3 more
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Journal of Cheminformatics, 2023 Siamese networks, representing a novel class of neural networks, consist of two identical subnetworks sharing weights but receiving different inputs. Here we present a similarity-based pairing method for generating compound pairs to train Siamese neural ...
Yumeng Zhang +6 more
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ACS Medicinal Chemistry Letters, 2020 The role that physicochemical properties play toward increasing the likelihood of toxicity findings in in vivo studies has been well reported, albeit sometimes with different conclusions. We decided to understand the role that physicochemical properties play toward the prediction of in vivo toxicological outcomes for Takeda chemistry using 284 internal
Tomoya Yukawa, Russell Naven
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