相关论文: MolSight: Optical Chemical Structure Recognition w…

There is increasing adoption of artificial intelligence in drug discovery. However, existing studies use machine learning to mainly utilize the chemical structures of molecules but ignore the vast textual knowledge available in chemistry.…

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,…

Generating precise 3D molecular geometries is crucial for drug discovery and material science. While prior efforts leverage 1D representations like SELFIES to ensure molecular validity, they fail to fully exploit the rich chemical knowledge…

The quest for accurate prediction of drug molecule properties poses a fundamental challenge in the realm of Artificial Intelligence Drug Discovery (AIDD). An effective representation of drug molecules emerges as a pivotal component in this…

Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…

Accurate extraction of molecular representations is a critical step in the drug discovery process. In recent years, significant progress has been made in molecular representation learning methods, among which multi-modal molecular…

Models based on machine learning can enable accurate and fast molecular property predictions, which is of interest in drug discovery and material design. Various supervised machine learning models have demonstrated promising performance,…

Molecule and text representation learning has gained increasing interest due to its potential for enhancing the understanding of chemical information. However, existing models often struggle to capture subtle differences between molecules…

In drug discovery, knowledge of the graph structure of chemical compounds is essential. Many thousands of scientific articles in chemistry and pharmaceutical sciences have investigated chemical compounds, but in cases the details of the…

Automated computational analysis of the vast chemical space is critical for numerous fields of research such as drug discovery and material science. Representation learning techniques have recently been employed with the primary objective…

Structure-based drug design (SBDD), which maps target proteins to candidate molecular ligands, is a fundamental task in drug discovery. Effectively aligning protein structural representations with molecular representations, and ensuring…

Recent advancements in computational chemistry have leveraged the power of trans-former-based language models, such as MoLFormer, pre-trained using a vast amount of simplified molecular-input line-entry system (SMILES) sequences, to…

Optical character recognition (OCR) and multilingual text understanding remain major failure modes of multimodal large language models (MLLMs), particularly in real-world images containing cluttered layouts, small fonts, blur, occlusion,…

Multimodal Large Language Models (MLLMs) have shown strong performance in document image tasks, especially Optical Character Recognition (OCR). However, they struggle with Document Image Machine Translation (DIMT), which requires handling…

Occlusion in face recognition is a common yet challenging problem. While sparse representation based classification (SRC) has been shown promising performance in laboratory conditions (i.e. noiseless or random pixel corrupted), it performs…

The design of reliable, valid, and diverse molecules is fundamental to modern drug discovery, as improved molecular generation supports efficient exploration of the chemical space for potential drug candidates and reduces the cost of early…

Representation learning for images has been advanced by recent progress in more complex neural models such as the Vision Transformers and new learning theories such as the structural causal models. However, these models mainly rely on the…

Most current molecular language models transfer the masked language model or image-text generation model from natural language processing to molecular field. However, molecules are not solely characterized by atom/bond symbols; they…

The rise of multi-modal search requests from users has highlighted the importance of multi-modal retrieval (i.e. image-to-text or text-to-image retrieval), yet the more complex task of image-to-multi-modal retrieval, crucial for many…

Molecular representation learning (MRL) is a fundamental task for drug discovery. However, previous deep-learning (DL) methods focus excessively on learning robust inner-molecular representations by mask-dominated pretraining framework,…