Deep Learning Meets OBIA: Tasks, Challenges, Strategies, and Perspectives

Deep learning has gained significant attention in remote sensing, especially in pixel- or patch-level applications. Despite initial attempts to integrate deep learning into object-based image analysis (OBIA), its full potential remains largely unexplored. In this article, as OBIA usage becomes more widespread, we conducted a comprehensive review and expansion of its task subdomains, with or without the integration of deep learning. Furthermore, we have identified and summarized five prevailing strategies to address the challenge of deep learning's limitations in directly processing unstructured object data within OBIA, and this review also recommends some important future research directions. Our goal with these endeavors is to inspire more exploration in this fascinating yet overlooked area and facilitate the integration of deep learning into OBIA processing workflows.

Application of generative autoencoder in de novo molecular design

A major challenge in computational chemistry is the generation of novel molecular structures with desirable pharmacological and physiochemical properties. In this work, we investigate the potential use of autoencoder, a deep learning methodology, for de novo molecular design. Various generative autoencoders were used to map molecule structures into a continuous latent space and vice versa and their performance as structure generator was assessed. Our results show that the latent space preserves chemical similarity principle and thus can be used for the generation of analogue structures. Furthermore, the latent space created by autoencoders were searched systematically to generate novel compounds with predicted activity against dopamine receptor type 2 and compounds similar to known active compounds not included in the training set were identified.

Molecular De Novo Design through Deep Reinforcement Learning

This work introduces a method to tune a sequence-based generative model for molecular de novo design that through augmented episodic likelihood can learn to generate structures with certain specified desirable properties. We demonstrate how this model can execute a range of tasks such as generating analogues to a query structure and generating compounds predicted to be active against a biological target. As a proof of principle, the model is first trained to generate molecules that do not contain sulphur. As a second example, the model is trained to generate analogues to the drug Celecoxib, a technique that could be used for scaffold hopping or library expansion starting from a single molecule. Finally, when tuning the model towards generating compounds predicted to be active against the dopamine receptor type 2, the model generates structures of which more than 95% are predicted to be active, including experimentally confirmed actives that have not been included in either the generative model nor the activity prediction model.