A graph representation of molecular ensembles for polymer property prediction
Synthetic polymers are versatile and widely used materials. Similar to small organic
molecules, a large chemical space of such materials is hypothetically accessible …
molecules, a large chemical space of such materials is hypothetically accessible …
[HTML][HTML] Message-passing neural networks for high-throughput polymer screening
Machine learning methods have shown promise in predicting molecular properties, and
given sufficient training data, machine learning approaches can enable rapid high …
given sufficient training data, machine learning approaches can enable rapid high …
Polymer informatics at scale with multitask graph neural networks
Artificial intelligence-based methods are becoming increasingly effective at screening
libraries of polymers down to a selection that is manageable for experimental inquiry. The …
libraries of polymers down to a selection that is manageable for experimental inquiry. The …
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 …
Polymer genome: a data-powered polymer informatics platform for property predictions
The recent successes of the Materials Genome Initiative have opened up new opportunities
for data-centric informatics approaches in several subfields of materials research, including …
for data-centric informatics approaches in several subfields of materials research, including …
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 …
Polymer informatics with multi-task learning
Modern data-driven tools are transforming application-specific polymer development cycles.
Surrogate models that can be trained to predict properties of polymers are becoming …
Surrogate models that can be trained to predict properties of polymers are becoming …
Polymer graph neural networks for multitask property learning
O Queen, GA McCarver, S Thatigotla… - npj Computational …, 2023 - nature.com
The prediction of a variety of polymer properties from their monomer composition has been a
challenge for material informatics, and their development can lead to a more effective …
challenge for material informatics, and their development can lead to a more effective …
TransPolymer: a Transformer-based language model for polymer property predictions
Accurate and efficient prediction of polymer properties is of great significance in polymer
design. Conventionally, expensive and time-consuming experiments or simulations are …
design. Conventionally, expensive and time-consuming experiments or simulations are …
Recent advances and challenges in experiment-oriented polymer informatics
K Hatakeyama-Sato - Polymer Journal, 2023 - nature.com
This review summarizes recent advances in experimental polymer chemistry supported by
data science. The area of polymer informatics is rapidly growing based on cheminformatics …
data science. The area of polymer informatics is rapidly growing based on cheminformatics …