相关论文: Predicting polymerization reactions via transfer l…

Vitrimer is a new, exciting class of sustainable polymers with the ability to heal due to their dynamic covalent adaptive network that can go through associative rearrangement reactions. However, a limited choice of constituent molecules…

Discovery of novel and promising materials is a critical challenge in the field of chemistry and material science, traditionally approached through methodologies ranging from trial-and-error to machine learning-driven inverse design. Recent…

Precise load forecasting in buildings could increase the bill savings potential and facilitate optimized strategies for power generation planning. With the rapid evolution of computer science, data-driven techniques, in particular the Deep…

Most Transformer language models are primarily pretrained on English text, limiting their use for other languages. As the model sizes grow, the performance gap between English and other languages with fewer compute and data resources…

Inverse design is an outstanding challenge in disordered systems with multiple length scales such as polymers, particularly when designing polymers with desired phase behavior. We demonstrate high-accuracy tuning of poly(2-oxazoline) cloud…

Recent progress in neural machine translation is directed towards larger neural networks trained on an increasing amount of hardware resources. As a result, NMT models are costly to train, both financially, due to the electricity and…

On-demand Polymer discovery is essential for various industries, ranging from biomedical to reinforcement materials. Experiments with polymers have a long trial-and-error process, leading to use of extensive resources. For these processes,…

Transformer-based language models (LMs) continue to advance state-of-the-art performance on NLP benchmark tasks, including tasks designed to mimic human-inspired "commonsense" competencies. To better understand the degree to which LMs can…

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…

Deep learning models are gaining popularity and potency in predicting polymer properties. These models can be built using pre-existing data and are useful for the rapid prediction of polymer properties. However, the performance of a deep…

Transformers achieve unrivalled performance in modelling language, but remain inefficient in terms of memory and time complexity. A possible remedy is to reduce the sequence length in the intermediate layers by pooling fixed-length segments…

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…

Molecular property prediction is crucial for drug discovery and materials science, yet existing approaches suffer from limited interpretability, poor cross-task generalization, and lack of chemical reasoning capabilities. Traditional…

Recent advancements in machine learning have showcased its potential to significantly accelerate the discovery of new materials. Central to this progress is the development of rapidly computable property predictors, enabling the…

Inspired by the success of transformer-based pre-training methods on natural language tasks and further computer vision tasks, researchers have begun to apply transformer to video processing. This survey aims to give a comprehensive…

Large Language Models (LLMs) have the potential to accelerate small molecule drug design due to their ability to reason about information from diverse sources and formats. However, their practical utility remains unclear due to the lack of…

The ability of a feed-forward neural network to learn and classify different states of polymer configurations is systematically explored. Performing numerical experiments, we find that a simple network model can, after adequate training,…

Feed-forward layers constitute two-thirds of a transformer model's parameters, yet their role in the network remains under-explored. We show that feed-forward layers in transformer-based language models operate as key-value memories, where…

Vitrimers are a class of crosslinked polymer that are capable of undergoing bond exchange reactions, allowing structural reorganization while maintaining overall network integrity. Two key features that are particularly relevant when this…

With the burgeoning amount of data of image-text pairs and diversity of Vision-and-Language (V\&L) tasks, scholars have introduced an abundance of deep learning models in this research domain. Furthermore, in recent years, transfer learning…