相关论文: A DNN Biophysics Model with Topological and Electr…

Predicting the structure of multi-protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage pre-defined structural…

We derive an analytic expression for site-specific stationary distributions of amino acids from the Structurally Constrained Neutral (SCN) model of protein evolution with conservation of folding stability. The stationary distributions that…

We propose a novel deep learning tool in order to study the evolution of dark energy models. The aim is to combine two architectures: the Recurrent Neural Networks (RNN) and the Bayesian Neural Networks (BNN), we named this full network as…

This paper proposes a deep Convolutional Neural Network(CNN) with strong generalization ability for structural topology optimization. The architecture of the neural network is made up of encoding and decoding parts, which provide down- and…

Deep Neural Networks (DNNs) have become increasingly popular in computer vision, natural language processing, and other areas. However, training and fine-tuning a deep learning model is computationally intensive and time-consuming. We…

Toxicity prediction of chemical compounds is a grand challenge. Lately, it achieved significant progress in accuracy but using a huge set of features, implementing a complex blackbox technique such as a deep neural network, and exploiting…

Graph neural networks are a quickly emerging field for non-Euclidean data that leverage the inherent graphical structure to predict node, edge, and global-level properties of a system. Protein properties can not easily be understood as a…

Machine learning models for 3D molecular property prediction typically rely on atom-based representations, which may overlook subtle physical information. Electron density maps -- the direct output of X-ray crystallography and cryo-electron…

Identifying novel functional protein structures is at the heart of molecular engineering and molecular biology, requiring an often computationally exhaustive search. We introduce the use of a Deep Convolutional Generative Adversarial…

Structural information of phylogenetic tree topologies plays an important role in phylogenetic inference. However, finding appropriate topological structures for specific phylogenetic inference tasks often requires significant design effort…

Deep learning has emerged as a powerful framework for analyzing biomolecular dynamics trajectories, enabling efficient representations that capture essential system dynamics and facilitate mechanistic studies. We propose a neural network…

A good feature representation is a determinant factor to achieve high performance for many machine learning algorithms in terms of classification. This is especially true for techniques that do not build complex internal representations of…

The standard cosmological model with cold dark matter posits a hierarchical formation of structures. We introduce topological neural networks (TNNs), implemented as message-passing neural networks on higher-order structures, to effectively…

Message-passing neural networks (MPNN) have shown extremely high efficiency and accuracy in predicting the physical properties of molecules and crystals, and are expected to become the next-generation material simulation tool after the…

Embedded deep learning platforms have witnessed two simultaneous improvements. First, the accuracy of convolutional neural networks (CNNs) has been significantly improved through the use of automated neural-architecture search (NAS)…

Face recognition algorithms based on deep convolutional neural networks (DCNNs) have made progress on the task of recognizing faces in unconstrained viewing conditions. These networks operate with compact feature-based face representations…

The resilience of convolutional neural networks against input variations and adversarial attacks remains a significant challenge in image recognition tasks. Motivated by the need for more robust and reliable image recognition systems, we…

Numerous cellular functions rely on protein$\unicode{x2013}$protein interactions. Efforts to comprehensively characterize them remain challenged however by the diversity of molecular recognition mechanisms employed within the proteome. Deep…

Aqueous solubility and partition coefficient are important physical properties of small molecules. Accurate theoretical prediction of aqueous solubility and partition coefficient plays an important role in drug design and discovery. The…

Precise crop yield prediction is essential for improving agricultural practices and ensuring crop resilience in varying climates. Integrating weather data across the growing season, especially for different crop varieties, is crucial for…