相关论文: Chemi-net: a graph convolutional network for accur…

Alzheimer disease (AD) is a neurodegenerative disease that lacks specific treatment options. Natural drugs have displayed neuroprotective effects; however, their high-throughput discovery is challenging because of the expense of…

Molecular property prediction is a fundamental task in the drug and material industries. Physically, the properties of a molecule are determined by its own electronic structure, which is a quantum many-body system and can be exactly…

Inspired by the great success of deep neural networks, learning-based methods have gained promising performances for metal artifact reduction (MAR) in computed tomography (CT) images. However, most of the existing approaches put less…

Drug discovery requires a tremendous amount of time and cost. Computational drug-target interaction prediction, a significant part of this process, can reduce these requirements by narrowing the search space for wet lab experiments. In this…

In structure-based drug design, accurately estimating the binding affinity between a candidate ligand and its protein receptor is a central challenge. Recent advances in artificial intelligence, particularly deep learning, have demonstrated…

Pathloss prediction is an essential component of wireless network planning. While ray tracing based methods have been successfully used for many years, they require significant computational effort that may become prohibitive with the…

To date, there are no effective treatments for most neurodegenerative diseases. Knowledge graphs can provide comprehensive and semantic representation for heterogeneous data, and have been successfully leveraged in many biomedical…

Prediction of toxicity levels of chemical compounds is an important issue in Quantitative Structure-Activity Relationship (QSAR) modeling. Although toxicity prediction has achieved significant progress in recent times through deep learning,…

Traditional drug discovery programs are being transformed by the advent of machine learning methods. Among these, Generative AI methods (GM) have gained attention due to their ability to design new molecules and enhance specific properties…

Chemotherapeutic response of cancer cells to a given compound is one of the most fundamental information one requires to design anti-cancer drugs. Recent advances in producing large drug screens against cancer cell lines provided an…

The combination of deep learning algorithm and materials science has made significant progress in predicting novel materials and understanding various behaviours of materials. Here, we introduced a new model called as the Crystal…

Over the past six years, molecular transformer models have become key tools in drug discovery. Most existing models are pre-trained on large, unlabeled datasets such as ZINC or ChEMBL. However, the extent to which large-scale pre-training…

We train a neural network to predict chemical toxicity based on gene expression data. The input to the network is a full expression profile collected either in vitro from cultured cells or in vivo from live animals. The output is a set of…

Graph neural networks for molecular property prediction are frequently underspecified by data and fail to generalise to new scaffolds at test time. A potential solution is Bayesian learning, which can capture our uncertainty in the model…

Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of…

Most of the approaches for discovering visual attributes in images demand significant supervision, which is cumbersome to obtain. In this paper, we aim to discover visual attributes in a weakly supervised setting that is commonly…

Models that accurately predict properties based on chemical structure are valuable tools in drug discovery. However, for many properties, public and private training sets are typically small, and it is difficult for the models to generalize…

Deep learning and convolutional neural networks (ConvNets) have been successfully applied to most relevant tasks in the computer vision community. However, these networks are computationally demanding and not suitable for embedded devices…

There has been a steady increase in the incidence of skin cancer worldwide, with a high rate of mortality. Early detection and segmentation of skin lesions are crucial for timely diagnosis and treatment, necessary to improve the survival…

Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…