相关论文: Polymer Informatics Beyond Homopolymers

Mueller matrices (MMs) encode information on geometry and material properties, but recovering both simultaneously is an ill-posed problem. We explore whether MMs contain sufficient information to infer surface geometry and material…

Reliable artificial-intelligence models have the potential to accelerate the discovery of materials with optimal properties for various applications, including superconductivity, catalysis, and thermoelectricity. Advancements in this field…

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…

Historically, materials discovery has been driven by a laborious trial-and-error process. The growth of materials databases and emerging informatics approaches finally offer the opportunity to transform this practice into data- and…

Topological materials--including insulators (TIs) and semimetals (TSMs)--hold immense promise for quantum technologies, yet their discovery remains constrained by the high computational cost of first-principles calculations and the slow,…

Random heteropolymers are a minimal description of biopolymers and can provide a theoretical framework to the investigate the formation of loops in biophysical experiments. A two--state model provides a consistent and robust way to study…

We propose a real-time image matching framework, which is hybrid in the sense that it uses both hand-crafted features and deep features obtained from a well-tuned deep convolutional network. The matching problem, which we concentrate on, is…

Machine Learning Potentials (MLPs) can enable simulations of ab initio accuracy at orders of magnitude lower computational cost. However, their effectiveness hinges on the availability of considerable datasets to ensure robust…

In drug-discovery-related tasks such as virtual screening, machine learning is emerging as a promising way to predict molecular properties. Conventionally, molecular fingerprints (numerical representations of molecules) are calculated…

Machine learning potentials (MLPs) developed from extensive datasets constructed from density functional theory (DFT) calculations have become increasingly appealing for many researchers. This paper presents a framework of polynomial-based…

Polymer matrix composites exhibit remarkable lightweight and high strength properties that make them attractive for aerospace applications. Constituents' materials such as advanced polymers and fibers or fillers with their hierarchical…

We investigate a new structure for machine learning classifiers applied to problems in high-energy physics by expanding the inputs to include not only measured features but also physics parameters. The physics parameters represent a…

As computers get faster, researchers -- not hardware or algorithms -- become the bottleneck in scientific discovery. Computational study of colloidal self-assembly is one area that is keenly affected: even after computers generate massive…

The growing need for structural materials with strength, mechanical stability, and durability in extreme environments is driving the development of high entropy alloys. These are materials with near equiatomic mixing of five or more…

Design of new drugs is a challenging process: a candidate molecule should satisfy multiple conditions to act properly and make the least side-effect -- perfect candidates selectively attach to and influence only targets, leaving off-targets…

Molecular dynamics (MD) simulations enable the description of ma- terial properties and processes with atomistic detail by numerically solv- ing the time evolution of every atom in the system. We introduce Poly- merModeler, a…

The use of machine learning is becoming increasingly common in computational materials science. To build effective models of the chemistry of materials, useful machine-based representations of atoms and their compounds are required. We…

This study proposes an Artificial Intelligence (AI) driven methodology for predicting a combination of brazed ceramic-metal composite materials. Multiple machine learning (ML) algorithms are compared with the deep learning (DL) model. The…

Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials…

Glasses offer a broad range of tunable thermophysical properties that are linked to their compositions. However, it is challenging to establish a universal composition-property relation of glasses due to their enormous composition and…