相关论文: Multi-View Polymer Representations for the Open Po…
Understanding and predicting polymer solubility in various solvents is critical for applications ranging from recycling to pharmaceutical formulation. This work presents a deep learning framework that predicts polymer solubility, expressed…
Polymers are high-molecular-weight compounds constructed by the covalent bonding of numerous identical or similar monomers so that their 3D structures are complex yet exhibit unignorable regularity. Typically, the properties of a polymer,…
From the relative scarcity of training data to the lack of standardized benchmarks, the development of foundation models for polymers face significant and multi-faceted challenges. At the core, many of these issues are tied directly to the…
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…
Accurate prediction of polymer properties is essential for materials design, but remains challenging due to data scarcity, diverse polymer representations, and the lack of systematic evaluation across modelling choices. Here, we present…
Polymers, composed of repeating structural units called monomers, are fundamental materials in daily life and industry. Accurate property prediction for polymers is essential for their design, development, and application. However, existing…
We introduce PolyRecommender, a multimodal discovery framework that integrates chemical language representations from PolyBERT with molecular graph-based representations from a graph encoder. The system first retrieves candidate polymers…
One of the grand challenges of utilizing machine learning for the discovery of innovative new polymers lies in the difficulty of accurately representing the complex structures of polymeric materials. Although a wide array of hand-designed…
We present a multimodal deep learning (MDL) framework for predicting physical properties of a 10-dimensional acrylic polymer composite material by merging physical attributes and chemical data. Our MDL model comprises four modules,…
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)…
Prediction of material property is a key problem because of its significance to material design and screening. We present a brand-new and general machine learning method for material property prediction. As a representative example, polymer…
Accurate and efficient prediction of polymer properties is of great significance in polymer design. Conventionally, expensive and time-consuming experiments or simulations are required to evaluate polymer functions. Recently, Transformer…
Copolymers are highly versatile materials with a vast range of possible chemical compositions. By using computational methods for property prediction, the design of copolymers can be accelerated, allowing for the prioritization of…
Multi-view learning methods leverage multiple data sources to enhance perception by mining correlations across views, typically relying on predefined categories. However, deploying these models in real-world scenarios presents two primary…
Vision-Language Models (VLMs) have shown strong performance in tasks like visual question answering and multimodal text generation, but their effectiveness in scientific domains such as materials science remains limited. While some machine…
Molecular Property Prediction (MPP) plays a pivotal role across diverse domains, spanning drug discovery, material science, and environmental chemistry. Fueled by the exponential growth of chemical data and the evolution of artificial…
Every molecule ever synthesised can be drawn as a 2D skeletal diagram, yet in modern property prediction this universally available representation has received less focus in favour of molecular graphs, 3D conformers, or billion-parameter…
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…
A novel two-phase molecule inference framework, mol-infer, has recently been developed to infer chemical graphs with prescribed abstract structures and desired property values through mixed integer linear programming (MILP) under the…
Modern data-driven tools are transforming application-specific polymer development cycles. Surrogate models that can be trained to predict the properties of new polymers are becoming commonplace. Nevertheless, these models do not utilize…