相关论文: TRIDENT: Tri-Modal Molecular Representation Learni…

Every molecule ever synthesised can be drawn as a 2D skeletal diagram, yet in modern property prediction this universally available representation has received less focus in favour of molecular graphs, 3D conformers, or billion-parameter…

Text-based person search aims to retrieve images of a certain pedestrian by a textual description. The key challenge of this task is to eliminate the inter-modality gap and achieve the feature alignment across modalities. In this paper, we…

Machine learning models of vastly different modalities and architectures are being trained to predict the behavior of molecules, materials, and proteins. However, it remains unclear whether they learn similar internal representations of…

We address the challenging problem of deep representation learning--the efficient adaption of a pre-trained deep network to different tasks. Specifically, we propose to explore gradient-based features. These features are gradients of the…

Accurate prediction of compound potency accelerates early-stage drug discovery by prioritizing candidates for experimental testing. However, many Quantitative Structure-Activity Relationship (QSAR) approaches for this prediction are…

Decoding human visual neural representations is a challenging task with great scientific significance in revealing vision-processing mechanisms and developing brain-like intelligent machines. Most existing methods are difficult to…

Cross-modal embeddings, between textual and visual modalities, aim to organise multimodal instances by their semantic correlations. State-of-the-art approaches use maximum-margin methods, based on the hinge-loss, to enforce a constant…

The detailed analysis of molecular structures and properties holds great potential for drug development discovery through machine learning. Developing an emergent property in the model to understand molecules would broaden the horizons for…

Olfaction lies at the intersection of chemical structure, neural encoding, and linguistic perception, yet existing representation methods fail to fully capture this pathway. Current approaches typically model only isolated segments of the…

In line with recent advances in neural drug design and sensitivity prediction, we propose a novel architecture for interpretable prediction of anticancer compound sensitivity using a multimodal attention-based convolutional encoder. Our…

Neural methods of molecule property prediction require efficient encoding of structure and property relationship to be accurate. Recent work using graph algorithms shows limited generalization in the latent molecule encoding space. We build…

We present M3P, a Multitask Multilingual Multimodal Pre-trained model that combines multilingual pre-training and multimodal pre-training into a unified framework via multitask pre-training. Our goal is to learn universal representations…

Experimental validation of chemical processes is slow and costly, limiting exploration in materials discovery. Machine learning can prioritize promising candidates, but existing data in patents and literature is heterogeneous and difficult…

The limited scale of current 3D shape datasets hinders the advancements in 3D shape understanding, and motivates multi-modal learning approaches which transfer learned knowledge from data-abundant 2D image and language modalities to 3D…

The development of multimodal models has significantly advanced multimodal sentiment analysis and emotion recognition. However, in real-world applications, the presence of various missing modality cases often leads to a degradation in the…

Recent approaches in literature have exploited the multi-modal information in documents (text, layout, image) to serve specific downstream document tasks. However, they are limited by their - (i) inability to learn cross-modal…

Recent years have seen rapid development of descriptor generation based on representation learning of extremely diverse molecules, especially those that apply natural language processing (NLP) models to SMILES, a literal representation of…

Brain tumor represents one of the most fatal cancers around the world, and is very common in children and the elderly. Accurate identification of the type and grade of tumor in the early stages plays an important role in choosing a precise…

Accurate drug-target interaction (DTI) prediction is essential for computational drug discovery, yet existing models often rely on single-modality predefined molecular descriptors or sequence-based embeddings with limited…

Cancer survival prediction requires integrating pathological Whole Slide Images (WSIs) and genomic profiles, a challenging task due to the inherent heterogeneity and the complexity of modeling both inter- and intra-modality interactions.…