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Abstract A machine learning-based drug screening technique has been developed and optimized using convolutional neural network-derived fingerprints. The optimization of weights in the neural network-based fingerprinting technique was compared with fixed Morgan fingerprints in regard to binary classification on drug-target binding affinity. The assessment was carried out using six different target proteins using randomly chosen small molecules from the ZINC15 database for training. This new architecture proved to be more efficient in screening molecules that less favorably bind to specific targets and retaining molecules that favorably bind to it. Scientific contribution We have developed a new neural fingerprint-based screening model that has a significant ability to capture hits. Despite using a smaller dataset, this model is capable of mapping chemical space similar to other contemporary algorithms designed for molecular screening. The novelty of the present algorithm lies in the speed with which the models are trained and tuned before testing its predictive capabilities and hence is a significant step forward in the field of machine learning-embedded computational drug discovery. 

Image classification in remote sensing and geographic information system (GIS) data containing various land cover classes is essential for efficient and sustainable land use estimation and other tasks like object detection, localization, and segmentation. Deep learning (DL) techniques have shown tremendous potential in the GIS domain. While convolutional neural networks (CNNs) have dominated image analysis, transformers have proven to be a unifying solution for several AI-based processing pipelines. Vision transformers (ViTs) can have comparable and, in some cases, better accuracy than a CNN. However, they suffer from a significant drawback associated with the excessive use of training parameters. Using trainable parameters generously can have multiple advantages ranging from addressing model scalability to explainability. This can have a significant impact on model deployment in edge devices with limited resources, such as drones. In this research, we explore, without using pre-trained weights, how the inherent structure of vision transformers behaves with custom modifications. To verify our proposed approach, these architectures are trained on multiple land cover datasets. Experiments reveal that a combination of lightweight convolutional layers, including ShuffleNet, along with depthwise separable convolutions and average pooling can reduce the trainable parameters by 17.85% and yet achieve higher accuracy than the base mobile vision transformer (MViT). It is also observed that utilizing a combination of convolution layers along with multi-headed self-attention layers in MViT variants provides better performance for capturing local and global features, unlike the standalone ViT architecture, which utilizes almost 95% more parameters than the proposed MViT variant.