Multitask Neural Network for Mapping the Glass Transition and Melting Temperature Space of Homo- and Co-Polyhydroxyalkanoates Using σProfiles Molecular …
Polyhydroxyalkanoates (PHAs) are an emerging type of bioplastic that have the potential to
replace petroleum-based plastics. They are biosynthetizable, biodegradable, and …
replace petroleum-based plastics. They are biosynthetizable, biodegradable, and …
Machine learning for melting temperature predictions and design in polyhydroxyalkanoate-based biopolymers
KK Bejagam, J Lalonde, CN Iverson… - The Journal of …, 2022 - ACS Publications
Diminishing fossil fuel-based resources and ever-growing environmental concerns related
to plastic pollution demand for the development of sustainable and biodegradable polymeric …
to plastic pollution demand for the development of sustainable and biodegradable polymeric …
Machine-learning-based predictive modeling of glass transition temperatures: a case of polyhydroxyalkanoate homopolymers and copolymers
Polyhydroxyalkanoate-based polymers—being ecofriendly, biosynthesizable, and
economically viable and possessing a broad range of tunable properties—are currently …
economically viable and possessing a broad range of tunable properties—are currently …
From chemical structure to quantitative polymer properties prediction through convolutional neural networks
LA Miccio, GA Schwartz - Polymer, 2020 - Elsevier
In this work convolutional-fully connected neural networks were designed and trained to
predict the glass transition temperature of polymers based only on their chemical structure …
predict the glass transition temperature of polymers based only on their chemical structure …
A machine learning framework for predicting the glass transition temperature of homopolymers
T Nguyen, M Bavarian - Industrial & Engineering Chemistry …, 2022 - ACS Publications
Technological advances and the need for new polymers necessitate continuous research in
the design and identification of polymers with specific physical and chemical properties …
the design and identification of polymers with specific physical and chemical properties …
Bioplastic design using multitask deep neural networks
Non-degradable plastic waste jeopardizes our environment, yet our modern lifestyle and
current technologies are impossible to sustain without plastics. Bio-synthesized and …
current technologies are impossible to sustain without plastics. Bio-synthesized and …
[PDF][PDF] Machine learning discovery of high-temperature polymers
To formulate a machine learning (ML) model to establish the polymer's structure-property
correlation for glass transition temperature T g, we collect a diverse set of nearly 13,000 real …
correlation for glass transition temperature T g, we collect a diverse set of nearly 13,000 real …
Neural network based quantitative structural property relations (QSPRs) for predicting boiling points of aliphatic hydrocarbons
Quantitative structural property relations (QSPRs) for boiling points of aliphatic hydrocarbons
were derived using a back-propagation neural network and a modified Fuzzy ARTMAP …
were derived using a back-propagation neural network and a modified Fuzzy ARTMAP …
Mapping chemical structure–glass transition temperature relationship through artificial intelligence
LA Miccio, GA Schwartz - Macromolecules, 2021 - ACS Publications
Artificial neural networks (ANNs) have been successfully used in the past to predict different
properties of polymers based on their chemical structure and to localize and quantify the …
properties of polymers based on their chemical structure and to localize and quantify the …
Hyper-parameter optimization of multiple machine learning algorithms for molecular property prediction using hyperopt library
J Zhang, Q Wang, W Shen - Chinese Journal of Chemical Engineering, 2022 - Elsevier
Due to outstanding performance in cheminformatics, machine learning algorithms have
been increasingly used to mine molecular properties and biomedical big data. The …
been increasingly used to mine molecular properties and biomedical big data. The …