相关论文: RTMol: Rethinking Molecule-text Alignment in a Rou…

Multimodal representation learning has been largely driven by contrastive models such as CLIP, which learn a shared embedding space by aligning paired image-text samples. While effective for general-purpose representation learning, such…

Language Models (LMs) have greatly influenced diverse domains. However, their inherent limitation in comprehending 3D molecular structures has considerably constrained their potential in the biomolecular domain. To bridge this gap, we focus…

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 field of bioinformatics has seen significant progress, making the cross-modal text-molecule retrieval task increasingly vital. This task focuses on accurately retrieving molecule structures based on textual descriptions, by effectively…

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…

Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are effective at learning molecular representations from a 2D…

In this work, we propose a simple transformer-based baseline for multimodal molecular representation learning, integrating three distinct modalities: SMILES strings, 2D graph representations, and 3D conformers of molecules. A key aspect of…

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…

Radiologists must utilize multiple modal images for tumor segmentation and diagnosis due to the limitations of medical imaging and the diversity of tumor signals. This leads to the development of multimodal learning in segmentation.…

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…

Signal Temporal Logic (STL) is a powerful formal language for specifying real-time specifications of Cyber-Physical Systems (CPS). Transforming specifications written in natural language into STL formulas automatically has attracted…

Estimating the quality of machine translation systems has been an ongoing challenge for researchers in this field. Many previous attempts at using round-trip translation as a measure of quality have failed, and there is much disagreement as…

Recently, Large Language Models (LLMs) have demonstrated great potential in natural language-driven molecule discovery. However, existing datasets and benchmarks for molecule-text alignment are predominantly built on one-to-one mappings,…

With Transformers achieving outstanding performance on individual remote sensing (RS) tasks, we are now approaching the realization of a unified model that excels across multiple tasks through multi-task learning (MTL). Compared to…

The primary objective of Optical Chemical Structure Recognition is to identify chemical structure images into corresponding markup sequences. However, the complex two-dimensional structures of molecules, particularly those with rings and…

Machine learning is profoundly reshaping molecular and materials modeling; however, given the vast scale of chemical space (10^30-10^60), it remains an open scientific question whether models can achieve convergent learning across this…

Multi-modal data abounds in biomedicine, such as radiology images and reports. Interpreting this data at scale is essential for improving clinical care and accelerating clinical research. Biomedical text with its complex semantics poses…

Large Language Models (LLMs) have significantly advanced molecular discovery, but existing multimodal molecular architectures fundamentally rely on autoregressive (AR) backbones. This strict left-to-right inductive bias is sub-optimal for…

Self-supervised vision-language pretraining from pure images and text with a contrastive loss is effective, but ignores fine-grained alignment due to a dual-stream architecture that aligns image and text representations only on a global…

Multimodal Large Language Models (MLLMs) excel at recognizing individual visual elements and reasoning over simple linear diagrams. However, when faced with complex topological structures involving branching paths, converging flows, and…