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 …
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 …
Machine learning in combinatorial polymer chemistry
AJ Gormley, MA Webb - Nature Reviews Materials, 2021 - nature.com
The design of new functional polymers depends on the successful navigation of their
structure-function landscapes. Advances in combinatorial polymer chemistry and machine …
structure-function landscapes. Advances in combinatorial polymer chemistry and machine …
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 …
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 …
[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 …
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 …
Data-driven methods for accelerating polymer design
TK Patra - ACS Polymers Au, 2021 - ACS Publications
Optimal design of polymers is a challenging task due to their enormous chemical and
configurational space. Recent advances in computations, machine learning, and increasing …
configurational space. Recent advances in computations, machine learning, and increasing …
Challenges and opportunities of polymer design with machine learning and high throughput experimentation
In this perspective, the authors challenge the status quo of polymer innovation. The authors
first explore how research in polymer design is conducted today, which is both time …
first explore how research in polymer design is conducted today, which is both time …
Potentials and challenges of polymer informatics: exploiting machine learning for polymer design
There has been rapidly growing demand of polymeric materials coming from different
aspects of modern life because of the highly diverse physical and chemical properties of …
aspects of modern life because of the highly diverse physical and chemical properties of …