相关论文: Toxicity Prediction by Multimodal Deep Learning

Classifying chemicals according to putative modes of action (MOAs) is of paramount importance in the context of risk assessment. However, current methods are only able to handle a very small proportion of the existing chemicals. We address…

The task of multimodal cancer detection is to determine the locations and categories of lesions by using different imaging techniques, which is one of the key research methods for cancer diagnosis. Recently, deep learning-based object…

Deep Learning is a consolidated, state-of-the-art Machine Learning tool to fit a function when provided with large data sets of examples. However, in regression tasks, the straightforward application of Deep Learning models provides a point…

Motivation: Drug discovery demands rapid quantification of compound-protein interaction (CPI). However, there is a lack of methods that can predict compound-protein affinity from sequences alone with high applicability, accuracy, and…

Despite the rapid and significant advancements in deep learning for Quantitative Structure-Activity Relationship (QSAR) models, the challenge of learning robust molecular representations that effectively generalize in real-world scenarios…

Predicting the physico-chemical properties of pure substances and mixtures is a central task in thermodynamics. Established prediction methods range from fully physics-based ab-initio calculations, which are only feasible for very simple…

Cancer has relational information residing at varying scales, modalities, and resolutions of the acquired data, such as radiology, pathology, genomics, proteomics, and clinical records. Integrating diverse data types can improve the…

Deep potentials for molecular dynamics (MD) achieve first-principles accuracy at much lower computational cost. However, their use in large length- and time-scale simulations is limited by their lower speeds compared to analytical atomistic…

Neural networks have emerged as a powerful way to approach many practical problems in quantum physics. In this work, we illustrate the power of deep learning to predict the dynamics of a quantum many-body system, where the training is…

Data-driven forecasts of air quality have recently achieved more accurate short-term predictions. Despite their success, most of the current data-driven solutions lack proper quantifications of model uncertainty that communicate how much to…

Computer-aided diagnosis (CAD) is becoming a prominent approach to assist clinicians spanning across multiple fields. These automated systems take advantage of various computer vision (CV) procedures, as well as artificial intelligence (AI)…

Massive data collection holds the promise of a better understanding of complex phenomena and, ultimately, better decisions. Representation learning has become a key driver of deep learning applications, as it allows learning latent spaces…

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…

Deep learning is transforming many areas in science, and it has great potential in modeling molecular systems. However, unlike the mature deployment of deep learning in computer vision and natural language processing, its development in…

Predicting monomer reactivity ratios is crucial for controlling monomer sequence distribution in copolymers and their properties. Traditional experimental methods of determining reactivity ratios are time-consuming and resource-intensive,…

Predicting bioactivity and physical properties of small molecules is a central challenge in drug discovery. Deep learning is becoming the method of choice but studies to date focus on mean accuracy as the main metric. However, to replace…

Every day, poison control centers (PCC) are called for immediate classification and treatment recommendations if an acute intoxication is suspected. Due to the time-sensitive nature of these cases, doctors are required to propose a correct…

Accurate prediction of drug-target interactions (DTI) is crucial for drug discovery. Recently, deep learning (DL) models for show promising performance for DTI prediction. However, these models can be difficult to use for both computer…

This paper proposes a deep neural network approach for predicting multiphase flow in heterogeneous domains with high computational efficiency. The deep neural network model is able to handle permeability heterogeneity in high dimensional…

Chemical representation learning has gained increasing interest due to the limited availability of supervised data in fields such as drug and materials design. This interest particularly extends to chemical language representation learning,…