相关论文: MolCA: Molecular Graph-Language Modeling with Cros…

Graph-structured combinatorial challenges are inherently difficult due to their nonlinear and intricate nature, often rendering traditional computational methods ineffective or expensive. However, these challenges can be more naturally…

Large language models have made significant strides in natural language processing, enabling innovative applications in molecular science by processing textual representations of molecules. However, most existing language models cannot…

Aligned text-image encoders such as CLIP have become the de facto model for vision-language tasks. Furthermore, modality-specific encoders achieve impressive performances in their respective domains. This raises a central question: does an…

Multi-modal Large Language Models (MLLMs) have demonstrated remarkable capabilities in understanding and generating content across various modalities, such as images and text. However, their interpretability remains a challenge, hindering…

Multimodal Large Language Models (MLLMs) suffer from cross-modal hallucinations, where one modality inappropriately influences generation about another, leading to fabricated output. This exposes a more fundamental deficiency in…

Molecular property prediction is a fundamental task in computational chemistry with critical applications in drug discovery and materials science. While recent works have explored Large Language Models (LLMs) for this task, they primarily…

The development of large language models and multi-modal models has enabled the appealing idea of generating novel molecules from text descriptions. Generative modeling would shift the paradigm from relying on large-scale chemical screening…

Existing foundation models, such as CLIP, aim to learn a unified embedding space for multimodal data, enabling a wide range of downstream web-based applications like search, recommendation, and content classification. However, these models…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

In recent years, molecular graph representation learning (GRL) has drawn much more attention in molecular property prediction (MPP) problems. The existing graph methods have demonstrated that 3D geometric information is significant for…

Multimodal reasoning with large language models (LLMs) often suffers from hallucinations and the presence of deficient or outdated knowledge within LLMs. Some approaches have sought to mitigate these issues by employing textual knowledge…

Significant efforts have been dedicated to integrating the powerful Large Language Models (LLMs) with diverse modalities, particularly focusing on the fusion of language, vision and audio data. However, the graph-structured data, which is…

Accurate molecular property prediction requires integrating complementary information from molecular structure and chemical semantics. In this work, we propose LGM-CL, a local-global multimodal contrastive learning framework that jointly…

Foundation models have revolutionized AI, but adapting them efficiently for multimodal tasks, particularly in dual-stream architectures composed of unimodal encoders, such as DINO and BERT, remains a significant challenge.…

Generating molecular structures with desired properties is a critical task with broad applications in drug discovery and materials design. We propose 3M-Diffusion, a novel multi-modal molecular graph generation method, to generate diverse,…

Molecule discovery is a pivotal research field, impacting everything from medicine to materials. Recently, Large Language Models (LLMs) have been widely adopted in molecular understanding and generation, serving as a bridge between the…

Multi-modal Large Language Models (MLLMs) have recently exhibited impressive general-purpose capabilities by leveraging vision foundation models to encode the core concepts of images into representations. These are then combined with…

Text-rich VQA, namely Visual Question Answering based on text recognition in the images, is a cross-modal task that requires both image comprehension and text recognition. In this work, we focus on investigating the advantages and…

Despite interpretability work analyzing VIT encoders and transformer activations, we don't yet understand why Multimodal Language Models (MLMs) struggle on perception-heavy tasks. We offer an under-studied perspective by examining how…

Artificial Intelligence predicts drug properties by encoding drug molecules, aiding in the rapid screening of candidates. Different molecular representations, such as SMILES and molecule graphs, contain complementary information for…