相关论文: AI-assisted design of chemically recyclable polyme…
We present a novel approach to design durable and chemically recyclable ring-opening polymerization (ROP) class polymers. This approach employs digital reactions using virtual forward synthesis (VFS) to generate over 7 million ROP polymers…
Poly(ethylene terephthalate) (PET), a widely used thermoplastic in packaging, textiles, and engineering applications, is valued for its strength, clarity, and chemical resistance. Increasing environmental impact concerns and regulatory…
Machine learning (ML) offers a powerful path toward discovering sustainable polymer materials, but progress has been limited by the lack of large, high-quality, and openly accessible polymer datasets. The Open Polymer Challenge (OPC)…
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 polymers. Polymer informatics is an interdisciplinary research field…
Artificial intelligence (AI) based approaches are beginning to impact several domains of human life, science and technology. Polymer informatics is one such domain where AI and machine learning (ML) tools are being used in the efficient…
Polymer composite performance depends significantly on the polymer matrix, additives, processing conditions, and measurement setups. Traditional physics-based optimization methods for these parameters can be slow, labor-intensive, and…
Predicting the chemical resistance of polymers to organic solvents is a longstanding challenge in materials science, with significant implications for sustainable materials design and industrial applications. Here, we address the need for…
The generation of molecules with Artificial Intelligence (AI) is poised to revolutionize materials discovery. Potential applications range from development of potent drugs to efficient carbon capture and separation technologies. However,…
Developing large-scale foundational datasets is a critical milestone in advancing artificial intelligence (AI)-driven scientific innovation. However, unlike AI-mature fields such as natural language processing, materials science,…
The pursuit of advanced polymers for energy technologies, spanning photovoltaics, solid-state batteries, and hydrogen storage, is hindered by fragmented data ecosystems that fail to capture the hierarchical complexity of these materials.…
Polymers are attractive in applications like flexible electronics and thermal interface materials due to their mechanical compliance and processability. However, conventional polymers have low thermal conductivity (TC), limiting their heat…
Artificial intelligence-based methods are becoming increasingly effective at screening libraries of polymers down to a selection that is manageable for experimental inquiry. The vast majority of presently adopted approaches for polymer…
Polymers-macromolecular systems composed of repeating chemical units-constitute the molecular foundation of living organisms, while their synthetic counterparts drive transformative advances across medicine, consumer products, and energy…
Polymer informatics tools have been recently gaining ground to efficiently and effectively develop, design, and discover new polymers that meet specific application needs. So far, however, these data-driven efforts have largely focused on…
Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational property prediction and virtual screening can accelerate…
Polymer electrolytes are critical for safe, high-energy-density solid-state batteries, yet discovering candidates that balance high ionic conductivity with high transference numbers remains a significant challenge. In this work, we develop…
Synthetic polymeric materials underpin fundamental technologies in the energy, electronics, consumer goods, and medical sectors, yet their development still suffers from prolonged design timelines. Although polymer informatics tools have…
Vitrimer is an emerging class of sustainable polymers with self-healing capabilities enabled by dynamic covalent adaptive networks. However, their limited molecular diversity constrains their property space and potential applications.…
Polymers play a crucial role in the development of engineering materials, with applications ranging from mechanical to biomedical fields. However, the limited polymerization processes constrain the variety of organic building blocks that…
Flammability index (FI) and cone calorimetry outcomes, such as maximum heat release rate, time to ignition, total smoke release, and fire growth rate, are critical factors in evaluating the fire safety of polymers. However, predicting these…