相关论文: Advancing Molecular Graph-Text Pre-training via Fi…

Recent advances in large language models (LLMs) have led to models that tackle diverse molecular tasks, such as chemical reaction prediction and molecular property prediction. Large-scale molecular instruction-tuning datasets have enabled…

Graph generation techniques are increasingly being adopted for drug discovery. Previous graph generation approaches have utilized relatively small molecular building blocks such as atoms or simple cycles, limiting their effectiveness to…

Molecular Machine Learning (ML) bears promise for efficient molecule property prediction and drug discovery. However, labeled molecule data can be expensive and time-consuming to acquire. Due to the limited labeled data, it is a great…

Despite the success of foundation models in language and vision, molecular graph generation still lacks a unified framework for heterogeneous design tasks with reliable controllability. While reinforcement learning (RL) offers a natural…

Contrastively trained vision-language models have achieved remarkable progress in vision and language representation learning, leading to state-of-the-art models for various downstream multimodal tasks. However, recent research has…

Most machine learning models for molecular property prediction rely on a single molecular representation (either a sequence, a graph, or a 3D structure) and treat molecular geometry as static. We present MolFM-Lite, a multi-modal model that…

Pretrained Graph Neural Networks have been widely adopted for various molecular property prediction tasks. Despite their ability to encode structural and relational features of molecules, traditional fine-tuning of such pretrained GNNs on…

Any entity in the visual world can be hierarchically grouped based on shared characteristics and mapped to fine-grained sub-categories. While Multi-modal Large Language Models (MLLMs) achieve strong performance on coarse-grained visual…

The prediction of molecular properties is a crucial task in the field of material and drug discovery. The potential benefits of using deep learning techniques are reflected in the wealth of recent literature. Still, these techniques are…

Image-text retrieval, as a fundamental and important branch of information retrieval, has attracted extensive research attentions. The main challenge of this task is cross-modal semantic understanding and matching. Some recent works focus…

Enhancing accurate molecular property prediction relies on effective and proficient representation learning. It is crucial to incorporate diverse molecular relationships characterized by multi-similarity (self-similarity and relative…

Scene text instances found in natural images carry explicit semantic information that can provide important cues to solve a wide array of computer vision problems. In this paper, we focus on leveraging multi-modal content in the form of…

The limited availability of annotations in small molecule datasets presents a challenge to machine learning models. To address this, one common strategy is to collaborate with additional auxiliary datasets. However, having more data does…

Molecular representation learning plays a crucial role in advancing applications such as drug discovery and material design. Existing work leverages 2D and 3D modalities of molecular information for pre-training, aiming to capture…

Automated knowledge discovery from trending chemical literature is essential for more efficient biomedical research. How to extract detailed knowledge about chemical reactions from the core chemistry literature is a new emerging challenge…

In the majority of molecular optimization tasks, predictive machine learning (ML) models are limited due to the unavailability and cost of generating big experimental datasets on the specific task. To circumvent this limitation, ML models…

In recent years, multimodal large language models (MLLMs) have made significant strides by training on vast high-quality image-text datasets, enabling them to generally understand images well. However, the inherent difficulty in explicitly…

Recently, semantic segmentation models trained with image-level text supervision have shown promising results in challenging open-world scenarios. However, these models still face difficulties in learning fine-grained semantic alignment at…

Masked graph modeling excels in the self-supervised representation learning of molecular graphs. Scrutinizing previous studies, we can reveal a common scheme consisting of three key components: (1) graph tokenizer, which breaks a molecular…

Accurately predicting molecular properties is a challenging but essential task in drug discovery. Recently, many mono-modal deep learning methods have been successfully applied to molecular property prediction. However, the inherent…