Representing polymers as periodic graphs with learned descriptors for accurate polymer property predictions
ER Antoniuk, P Li, B Kailkhura… - Journal of Chemical …, 2022 - ACS Publications
Accurately predicting new polymers' properties with machine learning models apriori to
synthesis has potential to significantly accelerate new polymers' discovery and …
synthesis has potential to significantly accelerate new polymers' discovery and …
Machine learning for polymeric materials: an introduction
Polymers are incredibly versatile materials and have become ubiquitous. Increasingly,
researchers are using data science and polymer informatics to design new materials and …
researchers are using data science and polymer informatics to design new materials and …
Impact of dataset uncertainties on machine learning model predictions: the example of polymer glass transition temperatures
Over the past decade, there has been a resurgence in the importance of data-driven
techniques in materials science and engineering. The utilization of state-of-the art …
techniques in materials science and engineering. The utilization of state-of-the art …
Machine-learning predictions of polymer properties with Polymer Genome
Polymer Genome is a web-based machine-learning capability to perform near-
instantaneous predictions of a variety of polymer properties. The prediction models are …
instantaneous predictions of a variety of polymer properties. The prediction models are …
Machine learning glass transition temperature of polyacrylamides using quantum chemical descriptors
Y Zhang, X Xu - Polymer Chemistry, 2021 - pubs.rsc.org
Glass transition temperature, Tg, is an important thermophysical property of
polyacrylamides, which can be difficult to determine experimentally and resource-intensive …
polyacrylamides, which can be difficult to determine experimentally and resource-intensive …
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 …
Toward the prediction and control of glass transition temperature for donor–acceptor polymers
Semiconducting donor–acceptor (D–A) polymers have attracted considerable attention
toward the application of organic electronic and optoelectronic devices. However, a rational …
toward the application of organic electronic and optoelectronic devices. However, a rational …
[PDF][PDF] Machine learning strategies for the structure-property relationship of copolymers
Establishing the structure-property relationship is extremely valuable for the molecular
design of copolymers. However, machine learning (ML) models can incorporate both …
design of copolymers. However, machine learning (ML) models can incorporate both …
dPOLY: Deep learning of polymer phases and phase transition
D Bhattacharya, TK Patra - Macromolecules, 2021 - ACS Publications
Machine learning (ML) and artificial intelligence (AI) have remarkable abilities to classify,
recognize, and characterize complex patterns and trends in large data sets. Here, we adopt …
recognize, and characterize complex patterns and trends in large data sets. Here, we adopt …
Prediction of glass transition temperatures from monomer and repeat unit structure using computational neural networks
BE Mattioni, PC Jurs - Journal of chemical information and …, 2002 - ACS Publications
Quantitative structure− property relationships (QSPR) are developed to correlate glass
transition temperatures and chemical structure. Both monomer and repeat unit structures are …
transition temperatures and chemical structure. Both monomer and repeat unit structures are …