相关论文: Stacked ensemble\-based mutagenicity prediction mo…

This paper tackles the pressing challenge of mutagenicity prediction by introducing three ground-breaking approaches. First, it showcases the superior performance of 2D scattering coefficients extracted from molecular images, compared to…

Molecular property prediction has attracted substantial attention recently. Accurate prediction of drug properties relies heavily on effective molecular representations. The structures of chemical compounds are commonly represented as…

In machine learning (ML), ensemble methods such as bagging, boosting, and stacking are widely-established approaches that regularly achieve top-notch predictive performance. Stacking (also called "stacked generalization") is an ensemble…

In recent years, artificial intelligence has played an important role on accelerating the whole process of drug discovery. Various of molecular representation schemes of different modals (e.g. textual sequence or graph) are developed. By…

Molecular language modeling tasks such as molecule captioning have been recognized for their potential to further understand molecular properties that can aid drug discovery or material synthesis based on chemical reactions. Unlike the…

We present a novel approach for the prediction of anticancer compound sensitivity by means of multi-modal attention-based neural networks (PaccMann). In our approach, we integrate three key pillars of drug sensitivity, namely, the molecular…

The diagnosis and prognosis of cancer are typically based on multi-modal clinical data, including histology images and genomic data, due to the complex pathogenesis and high heterogeneity. Despite the advancements in digital pathology and…

Cancer survival prediction is important for developing personalized treatments and inducing disease-causing mechanisms. Multi-omics data integration is attracting widespread interest in cancer research for providing information for…

Liver diseases are a serious health concern in the world, which requires precise and timely diagnosis to enhance the survival chances of patients. The current literature implemented numerous machine learning and deep learning models to…

While spatial transcriptomics (ST) has advanced our understanding of gene expression in tissue context, its high experimental cost limits its large-scale application. Predicting ST from pathology images is a promising, cost-effective…

In this study, we intend to solve a mutual information problem in interacting molecules of any type, such as proteins, nucleic acids, and small molecules. Using machine learning techniques, we accurately predict pairwise interactions, which…

In a complex disease such as tuberculosis, the evidence for the disease and its evolution may be present in multiple modalities such as clinical, genomic, or imaging data. Effective patient-tailored outcome prediction and therapeutic…

Heart disorder has just overtaken cancer as the world's biggest cause of mortality. Several cardiac failures, heart disease mortality, and diagnostic costs can all be reduced with early identification and treatment. Medical data is…

Due to its complexity, graph learning-based multi-modal integration and classification is one of the most challenging obstacles for disease prediction. To effectively offset the negative impact between modalities in the process of…

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…

Variational autoencoders (VAEs) defined over SMILES string and graph-based representations of molecules promise to improve the optimization of molecular properties, thereby revolutionizing the pharmaceuticals and materials industries.…

A key challenge in learning from multimodal biological data is missing modalities, where data from one or more modalities are absent for some patients. Existing approaches either exclude patients with missing modalities, impute missing…

Recent advancements in computational chemistry have leveraged the power of trans-former-based language models, such as MoLFormer, pre-trained using a vast amount of simplified molecular-input line-entry system (SMILES) sequences, to…

Molecular representation learning is fundamental for many drug related applications. Most existing molecular pre-training models are limited in using single molecular modality, either SMILES or graph representation. To effectively leverage…

The application of machine learning methods to analyze changes in gene expression patterns has recently emerged as a powerful approach in cancer research, enhancing our understanding of the molecular mechanisms underpinning cancer…