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Fingerprint recognition is often a game-changing step in establishing evidence against criminals. However, we are increasingly finding that criminals deliberately alter their fingerprints in a variety of ways to make it difficult for…

The identification of novel drug-target (DT) interactions is a substantial part of the drug discovery process. Most of the computational methods that have been proposed to predict DT interactions have focused on binary classification, where…

Support vector machines and kernel methods have recently gained considerable attention in chemoinformatics. They offer generally good performance for problems of supervised classification or regression, and provide a flexible and…

As proteins with similar structures often have similar functions, analysis of protein structures can help predict protein functions and is thus important. We consider the problem of protein structure classification, which computationally…

Deep learning has led to a paradigm shift in artificial intelligence, including web, text and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics. Machine learning in general and deep…

Deep learning approaches achieved significant progress in predicting protein structures. These methods are often applied to protein-protein interactions (PPIs) yet require Multiple Sequence Alignment (MSA) which is unavailable for various…

We propose a novel end-to-end deep architecture for face landmark detection, based on a deep convolutional and deconvolutional network followed by carefully designed recurrent network structures. The pipeline of this architecture consists…

Obtaining microscopic structure-property relationships for grain boundaries are challenging because of the complex atomic structures that underlie their behavior. This has led to recent efforts to obtain these relationships with machine…

Virtual screening (VS) is an essential task in drug discovery, focusing on the identification of small-molecule ligands that bind to specific protein pockets. Existing deep learning methods, from early regression models to recent…

The binding complexes formed by proteins and small molecule ligands are ubiquitous and critical to life. Despite recent advancements in protein structure prediction, existing algorithms are so far unable to systematically predict the…

In drug-discovery-related tasks such as virtual screening, machine learning is emerging as a promising way to predict molecular properties. Conventionally, molecular fingerprints (numerical representations of molecules) are calculated…

Facial expressions are combinations of basic components called Action Units (AU). Recognizing AUs is key for developing general facial expression analysis. In recent years, most efforts in automatic AU recognition have been dedicated to…

Predicting whether a chemical structure shares a desired biological effect can have a significant impact for in-silico compound screening in early drug discovery. In this study, we developed a deep learning model where compound structures…

The prediction modeling of drug-target interactions is crucial to drug discovery and design, which has seen rapid advancements owing to deep learning technologies. Recently developed methods, such as those based on graph neural networks…

Despite recent advancements in deep learning methods for protein structure prediction and representation, little focus has been directed at the simultaneous inclusion and prediction of protein backbone and sidechain structure information.…

Motivation: Protein-ligand affinity prediction is an important part of structure-based drug design. It includes molecular docking and affinity prediction. Although molecular dynamics can predict affinity with high accuracy at present, it is…

Deepfake detectors are typically trained on large sets of pristine and generated images, resulting in limited generalization capacity; they excel at identifying deepfakes created through methods encountered during training but struggle with…

Contemporary deep learning architectures lack principled means for capturing and handling fundamental visual concepts, like objects, shapes, geometric transforms, and other higher-level structures. We propose a neurosymbolic architecture…

Deep Learning (DL) developers come from different backgrounds, e.g., medicine, genomics, finance, and computer science. To create a DL model, they must learn and use high-level programming languages (e.g., Python), thus needing to handle…

Recent advances in learning Deep Neural Network (DNN) architectures have received a great deal of attention due to their ability to outperform state-of-the-art classifiers across a wide range of applications, with little or no feature…