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09/01/2023
PolyGET: Accelerating Polymer Simulations by Accurate and Generalizable Forcefield with Equivariant Transformer
Polymer simulation with both accuracy and efficiency is a challenging ta...
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12/02/2022
Adaptive Exploration and Optimization of Materials Crystal Structures
A central problem of materials science is to determine whether a hypothe...
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09/29/2022
polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informatics
Polymers are a vital part of everyday life. Their chemical universe is s...
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09/27/2022
A general-purpose material property data extraction pipeline from large polymer corpora using Natural Language Processing
The ever-increasing number of materials science articles makes it hard t...
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03/22/2022
Bioplastic Design using Multitask Deep Neural Networks
Non-degradable plastic waste stays for decades on land and in water, jeo...
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03/25/2021
Copolymer Informatics with Multi-Task Deep Neural Networks
Polymer informatics tools have been recently gaining ground to efficient...
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03/18/2021
Concentric Spherical GNN for 3D Representation Learning
Learning 3D representations that generalize well to arbitrarily oriented...
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11/04/2020
Polymers for Extreme Conditions Designed Using Syntax-Directed Variational Autoencoders
The design/discovery of new materials is highly non-trivial owing to the...
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11/01/2020
Polymer Informatics: Current Status and Critical Next Steps
Artificial intelligence (AI) based approaches are beginning to impact se...
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10/28/2020
