Molecular characterization of polymer networks
Polymer networks are complex systems consisting of molecular components. Whereas the
properties of the individual components are typically well understood by most chemists …
properties of the individual components are typically well understood by most chemists …
Converting nanotoxicity data to information using artificial intelligence and simulation
Decades of nanotoxicology research have generated extensive and diverse data sets.
However, data is not equal to information. The question is how to extract critical information …
However, data is not equal to information. The question is how to extract critical information …
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 …
Machine learning on a robotic platform for the design of polymer–protein hybrids
Polymer–protein hybrids are intriguing materials that can bolster protein stability in non‐
native environments, thereby enhancing their utility in diverse medicinal, commercial, and …
native environments, thereby enhancing their utility in diverse medicinal, commercial, and …
Bias free multiobjective active learning for materials design and discovery
The design rules for materials are clear for applications with a single objective. For most
applications, however, there are often multiple, sometimes competing objectives where …
applications, however, there are often multiple, sometimes competing objectives where …
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 …
Emerging trends in machine learning: a polymer perspective
In the last five years, there has been tremendous growth in machine learning and artificial
intelligence as applied to polymer science. Here, we highlight the unique challenges …
intelligence as applied to polymer science. Here, we highlight the unique challenges …
Machine learning in combinatorial polymer chemistry
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 …
Physics-guided, physics-informed, and physics-encoded neural networks in scientific computing
Recent breakthroughs in computing power have made it feasible to use machine learning
and deep learning to advance scientific computing in many fields, including fluid mechanics …
and deep learning to advance scientific computing in many fields, including fluid mechanics …
Property-guided generation of complex polymer topologies using variational autoencoders
The complexity and diversity of polymer topologies, or chain architectures, present
substantial challenges in predicting and engineering polymer properties. Although machine …
substantial challenges in predicting and engineering polymer properties. Although machine …