相关论文: An Encoder-Decoder Foundation Chemical Language Mo…

Pre-trained models have achieved remarkable success in natural language processing (NLP). However, existing pre-training methods underutilize the benefits of language understanding for generation. Inspired by the idea of Generative…

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,…

Natural language generation (NLG) is a critical component in a spoken dialogue system. This paper presents a Recurrent Neural Network based Encoder-Decoder architecture, in which an LSTM-based decoder is introduced to select, aggregate…

Predicting polymer glass transition temperatures (Tg) with first-principles fidelity has long remained out of reach, as cooling multi-thousand-atom systems over a broad temperature range at acceptable rates exceeds the computational limits…

This paper systematically reviews the research progress and application prospects of machine learning technologies in the field of polymer materials. Currently, machine learning methods are developing rapidly in polymer material research;…

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…

Recent advances in artificial intelligence have propelled the development of innovative computational materials modeling and design techniques. Generative deep learning models have been used for molecular representation, discovery, and…

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…

Automatic keyphrase labelling stands for the ability of models to retrieve words or short phrases that adequately describe documents' content. Previous work has put much effort into exploring extractive techniques to address this task;…

Generative Language Models rely on autoregressive decoding to produce the output sequence token by token. Many tasks such as preference optimization, require the model to produce task-level output consisting of multiple tokens directly by…

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs…

Finding amorphous polymers with higher thermal conductivity is important, as they are ubiquitous in heat transfer applications. With recent progress in material informatics, machine learning approaches have been increasingly adopted for…

High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…

Explainable natural language inference aims to provide a mechanism to produce explanatory (abductive) inference chains which ground claims to their supporting premises. A recent corpus called EntailmentBank strives to advance this task by…

We present a multiscale modeling approach that integrates molecular dynamics simulations, machine learning, and the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to investigate the glass transition dynamics of polymer…

We present a novel multimodal language model approach for predicting molecular properties by combining chemical language representation with physicochemical features. Our approach, MULTIMODAL-MOLFORMER, utilizes a causal multistage feature…

Accurate property data for chemical elements is crucial for materials design and manufacturing, but many of them are difficult to measure directly due to equipment constraints. While traditional methods use the properties of other elements…

Composing poetry or lyrics involves several creative factors, but a challenging aspect of generation is the adherence to a more or less strict metric and rhyming pattern. To address this challenge specifically, previous work on the task has…

Computing equilibrium concentrations of molecular complexes is generally analytically intractable and requires numerical approaches. In this work we focus on the polymer-monomer level, where indivisible molecules (monomers) combine to form…

Protein language models (PLMs) have shown promise in improving the understanding of protein sequences, contributing to advances in areas such as function prediction and protein engineering. However, training these models from scratch…