UAV-Rain1k: A Benchmark for Raindrop Removal from UAV Aerial Imagery

Raindrops adhering to the lens of UAVs can obstruct visibility of the background scene and degrade image quality. Despite recent progress in image deraining methods and datasets, there is a lack of focus on raindrop removal from UAV aerial imagery due to the unique challenges posed by varying angles and rapid movement during drone flight. To fill the gap in this research, we first construct a new benchmark dataset for removing raindrops from UAV images, called UAV-Rain1k. In this letter, we provide a dataset generation pipeline, which includes modeling raindrop shapes using Blender, collecting background images from various UAV angles, random sampling of rain masks and etc. Based on the proposed benchmark, we further present a comprehensive evaluation of existing representative image deraining algorithms, and reveal future research opportunities worth exploring. The proposed dataset will be publicly available at https://github.com/cschenxiang/UAV-Rain1k.

Node-based Knowledge Graph Contrastive Learning for Medical Relationship Prediction

The embedding of Biomedical Knowledge Graphs (BKGs) generates robust representations, valuable for a variety of artificial intelligence applications, including predicting drug combinations and reasoning disease-drug relationships. Meanwhile, contrastive learning (CL) is widely employed to enhance the distinctiveness of these representations. However, constructing suitable contrastive pairs for CL, especially within Knowledge Graphs (KGs), has been challenging. In this paper, we proposed a novel node-based contrastive learning method for knowledge graph embedding, NC-KGE. NC-KGE enhances knowledge extraction in embeddings and speeds up training convergence by constructing appropriate contrastive node pairs on KGs. This scheme can be easily integrated with other knowledge graph embedding (KGE) methods. For downstream task such as biochemical relationship prediction, we have incorporated a relation-aware attention mechanism into NC-KGE, focusing on the semantic relationships and node interactions. Extensive experiments show that NC-KGE performs competitively with state-of-the-art models on public datasets like FB15k-237 and WN18RR. Particularly in biomedical relationship prediction tasks, NC-KGE outperforms all baselines on datasets such as PharmKG8k-28, DRKG17k-21, and BioKG72k-14, especially in predicting drug combination relationships. We release our code at https://github.com/zhi520/NC-KGE.

Learning Image Deraining Transformer Network with Dynamic Dual Self-Attention

Recently, Transformer-based architecture has been introduced into single image deraining task due to its advantage in modeling non-local information. However, existing approaches tend to integrate global features based on a dense self-attention strategy since it tend to uses all similarities of the tokens between the queries and keys. In fact, this strategy leads to ignoring the most relevant information and inducing blurry effect by the irrelevant representations during the feature aggregation. To this end, this paper proposes an effective image deraining Transformer with dynamic dual self-attention (DDSA), which combines both dense and sparse attention strategies to better facilitate clear image reconstruction. Specifically, we only select the most useful similarity values based on top-k approximate calculation to achieve sparse attention. In addition, we also develop a novel spatial-enhanced feed-forward network (SEFN) to further obtain a more accurate representation for achieving high-quality derained results. Extensive experiments on benchmark datasets demonstrate the effectiveness of our proposed method.

Phenotypic Profiling of High Throughput Imaging Screens with Generic Deep Convolutional Features

While deep learning has seen many recent applications to drug discovery, most have focused on predicting activity or toxicity directly from chemical structure. Phenotypic changes exhibited in cellular images are also indications of the mechanism of action (MoA) of chemical compounds. In this paper, we show how pre-trained convolutional image features can be used to assist scientists in discovering interesting chemical clusters for further investigation. Our method reduces the dimensionality of raw fluorescent stained images from a high throughput imaging (HTI) screen, producing an embedding space that groups together images with similar cellular phenotypes. Running standard unsupervised clustering on this embedding space yields a set of distinct phenotypic clusters. This allows scientists to further select and focus on interesting clusters for downstream analyses. We validate the consistency of our embedding space qualitatively with t-sne visualizations, and quantitatively by measuring embedding variance among images that are known to be similar. Results suggested the usefulness of our proposed workflow using deep learning and clustering and it can lead to robust HTI screening and compound triage.

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.