相关论文: Gotta be SAFE: A New Framework for Molecular Desig…

Recently, deep generative models have revealed itself as a promising way of performing de novo molecule design. However, previous research has focused mainly on generating SMILES strings instead of molecular graphs. Although current graph…

Molecular representation learning is fundamental for many drug related applications. Most existing molecular pre-training models are limited in using single molecular modality, either SMILES or graph representation. To effectively leverage…

Graph neural networks have demonstrated remarkable success in predicting molecular properties by leveraging the rich structural information encoded in molecular graphs. However, their black-box nature reduces interpretability, which limits…

Generative models for molecules based on sequential line notation (e.g. SMILES) or graph representation have attracted an increasing interest in the field of structure-based drug design, but they struggle to capture important 3D spatial…

Explainability poses a major challenge to artificial intelligence (AI) techniques. Current studies on explainable AI (XAI) lack the efficiency of extracting global knowledge about the learning task, thus suffer deficiencies such as…

Molecules have seemed like a natural fit to deep learning's tendency to handle a complex structure through representation learning, given enough data. However, this often continuous representation is not natural for understanding chemical…

Purpose: Large Language Models (LLMs) like GPT (Generative Pre-trained Transformer) from OpenAI and LLaMA (Large Language Model Meta AI) from Meta AI are increasingly recognized for their potential in the field of cheminformatics,…

End-to-end scene text spotting, which unifies text detection and recognition within a single framework, has witnessed remarkable progress driven by deep learning advances. However, most existing approaches still suffer from incomplete mask…

Large language models (LLMs) are increasingly recognized as powerful tools for scientific discovery, particularly in molecular science. A fundamental requirement for these models is the ability to accurately understand molecular structures,…

Molecules are graphs, but large language models~(LLMs) are usually asked to reason about them through linear strings. The most popular molecular representation, SMILES, compresses atoms, bonds, branches and rings into a compact sequence in…

SFILES is a text-based notation for chemical process flowsheets. It was originally proposed by d'Anterroches (2006) who was inspired by the text-based SMILES notation for molecules. The text-based format has several advantages compared to…

Semantic image synthesis (SIS) refers to the problem of generating realistic imagery given a semantic segmentation mask that defines the spatial layout of object classes. Most of the approaches in the literature, other than the quality of…

Generative chemical language models (CLMs) have demonstrated strong capabilities in molecular design, yet their impact in drug discovery remains limited by the absence of reliable reward signals and the lack of interpretability in their…

Mutagenicity is a concern due to its association with genetic mutations which can result in a variety of negative consequences, including the development of cancer. Earlier identification of mutagenic compounds in the drug development…

Recurrent neural networks have been widely used to generate millions of de novo molecules in a known chemical space. These deep generative models are typically setup with LSTM or GRU units and trained with canonical SMILEs. In this study,…

Image segmentation is fundamental to microstructural analysis for defect identification and structure-property correlation, yet remains challenging due to pronounced heterogeneity in materials images arising from varied processing and…

Language models demonstrate fundamental abilities in syntax, semantics, and reasoning, though their performance often depends significantly on the inputs they process. This study introduces TSIS (Simplified TSID) and its variants:TSISD…

Attributed graph clustering, which aims to group the nodes of an attributed graph into disjoint clusters, has made promising advancements in recent years. However, most existing methods face challenges when applied to large graphs due to…

There is more and more evidence that machine learning can be successfully applied in materials science and related fields. However, datasets in these fields are often quite small ($\ll1000$ samples). It makes the most advanced machine…

Free-hand sketches are appealing for humans as a universal tool to depict the visual world. Humans can recognize varied sketches of a category easily by identifying the concurrence and layout of the intrinsic semantic components of the…