Related papers: De novo Design of Polymer Electrolytes with High C…
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…
In this work, we introduce a polymer discovery platform to efficiently design polymers with tailored properties, exemplified by the discovery of high-performance polymer electrolytes. The platform integrates three core components: a…
Designing optimal formulations is a major challenge in developing electrolytes for the next generation of rechargeable batteries due to the vast combinatorial design space and complex interplay between multiple constituents. Machine…
Electrolytes play a critical role in designing next-generation battery systems, by allowing efficient ion transfer, preventing charge transfer, and stabilizing electrode-electrolyte interfaces. In this work, we develop a differentiable…
Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous…
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…
CO2 reduction requires efficient catalysts, yet materials discovery remains bottlenecked by 10-20 year development cycles requiring deep domain expertise. This paper demonstrates how large language models can assist the catalyst discovery…
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…
Polymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer from low ionic conductivity and need to be…
The key challenge in advancing multivalent-ion batteries lies in finding suitable intercalation hosts. Open-tunnel oxides, featuring one-dimensional channels or nanopores, show promise for enabling effective ion transport. However, the vast…
High throughput experimentation tools, machine learning (ML) methods, and open material databases are radically changing the way new materials are discovered. From the experimentally driven approach in the past, we are moving quickly…
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…
We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…
Due to the importance of using supercapacitors in electronic storage devices, improving their efficiency is one of the topics that has attracted the attention of many researchers. Choosing the proper electrolyte for supercapacitors is one…
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…
Liquid electrolytes are critical components of next-generation energy storage systems, enabling fast ion transport, minimizing interfacial resistance, and ensuring electrochemical stability for long-term battery performance. However,…
High-concentration aqueous electrolytes have shown promise as candidates for a safer, lower-cost battery system. Ionic conductivity is a key property required in high performing electrolytes; the Advanced Electrolyte Model (AEM) has…
Hybrid electrolyte materials comprising polymer-ionic salt matrixes embedded with garnet particles constitute a promising class of materials for the realization of all-solid-state batteries. In addition to providing solutions to the safety…
The combination of high-throughput experimentation techniques and machine learning (ML) has recently ushered in a new era of accelerated material discovery, enabling the identification of materials with cutting-edge properties. However, the…
Traditional machine learning has advanced polymer discovery, yet direct generation of chemically valid and synthesizable polymers without exhaustive enumeration remains a challenge. Here we present polyT5, an encoder-decoder chemical…