相关论文: MolMole: Molecule Mining from Scientific Literatur…

Extracting structured information from visual documents (Visual Information Extraction, VIE) is a cornerstone of business automation. While recent Multimodal Large Language Models (MLLMs) have shown promising capabilities, existing…

How to effectively represent molecules is a long-standing challenge for molecular property prediction and drug discovery. This paper studies this problem and proposes to incorporate chemical domain knowledge, specifically related to…

Designing a neural network architecture for molecular representation is crucial for AI-driven drug discovery and molecule design. In this work, we propose a new framework for molecular representation learning. Our contribution is threefold:…

Large Vision-Language Models (LVLMs) have achieved remarkable performance in many vision-language tasks, yet their capabilities in fine-grained visual understanding remain insufficiently evaluated. Existing benchmarks either contain limited…

Text-rich document understanding (TDU) requires comprehensive analysis of documents containing substantial textual content and complex layouts. While Multimodal Large Language Models (MLLMs) have achieved fast progress in this domain,…

Toxicity remains a leading cause of early-stage drug development failure. Despite advances in molecular design and property prediction, the task of molecular toxicity repair, generating structurally valid molecular alternatives with reduced…

Geometric deep learning (GDL) has demonstrated huge power and enormous potential in molecular data analysis. However, a great challenge still remains for highly efficient molecular representations. Currently, covalent-bond-based molecular…

Retrieving molecular structures from tandem mass spectra is a crucial step in rapid compound identification. Existing retrieval methods, such as traditional mass spectral library matching, suffer from limited spectral library coverage,…

The remarkable success of Large Language Models (LLMs) across diverse tasks has driven the research community to extend their capabilities to molecular applications. However, most molecular LLMs employ adapter-based architectures that do…

Document Visual Question Answering (DocVQA) faces dual challenges in processing lengthy multimodal documents (text, images, tables) and performing cross-modal reasoning. Current document retrieval-augmented generation (DocRAG) methods…

Human expertise in chemistry and biomedicine relies on contextual molecular understanding, a capability that large language models (LLMs) can extend through fine-grained alignment between molecular structures and text. Recent multimodal…

We address the extraction of mathematical statements and their proofs from scholarly PDF articles as a multimodal classification problem, utilizing text, font features, and bitmap image renderings of PDFs as distinct modalities. We propose…

In recent years, self-supervised learning has emerged as a powerful tool to harness abundant unlabelled data for representation learning and has been broadly adopted in diverse areas. However, when applied to molecular representation…

Artificial Intelligence (AI)-aided drug discovery is an active research field, yet AI models often exhibit poor accuracy in regression tasks for molecular property prediction, and perform catastrophically poorly for out-of-distribution…

The generation of molecules with desired properties has become increasingly popular, revolutionizing the way scientists design molecular structures and providing valuable support for chemical and drug design. However, despite the potential…

A molecule's properties are fundamentally determined by its composition and structure encoded in its molecular graph. Thus, reasoning about molecular properties requires the ability to parse and understand the molecular graph. Large…

Most molecular diagram parsers recover chemical structure from raster images (e.g., PNGs). However, many PDFs include commands giving explicit locations and shapes for characters, lines, and polygons. We present a new parser that uses these…

Reproducibility of computational results remains a challenge in materials science, as simulation workflows and parameters are often reported only in unstructured text and tables. While literature data are valuable for validation and reuse,…

In scientific research, the ability to effectively retrieve relevant documents based on complex, multifaceted queries is critical. Existing evaluation datasets for this task are limited, primarily due to the high cost and effort required to…

Molecular Dynamics (MD) simulations are ubiquitous in cutting-edge physio-chemical research. They provide critical insights into how a physical system evolves over time given a model of interatomic interactions. Understanding a system's…