This article discusses PolyTAO, a transformer-assisted large language model tailored for the reverse design of polymers with user-defined properties. It leverages a comprehensive dataset of nearly one million polymer structure-property pairs to achieve a 99.27% chemical validity rate, the highest reported for polymer generative models. PolyTAO integrates supervised learning to map polymer properties to structures, demonstrating strong performance across 15 predefined properties with an R² of 0.96. The model supports both semi-template and template-free approaches for polymer generation, enhancing diversity and addressing challenges in polymer chemistry. It underscores the potential of PolyTAO as a foundational tool for advancing material innovation, with applications extending to tailored polymer property design, showcasing its ability to explore vast polymer spaces efficiently.
For more details, please continue reading the full article under the following link:
https://www.nature.com/articles/s41524-024-01466-5
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Best regards,
Dr. Gabriele Mogni
Technical Consultant and EU Representative
Virtual Lab Inc., the parent company of the Materials Square platform
Website: Home | Virtual Lab Inc.
Email: gabriele@simulation.re.kr
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