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

Protein language models (pLMs) pre-trained on vast protein sequence databases excel at various downstream tasks but often lack the structural knowledge essential for some biological applications. To address this, we introduce a method to…

Computational protein design has a wide variety of applications. Despite its remarkable success, designing a protein for a given structure and function is still a challenging task. On the other hand, the number of solved protein structures…

We propose a method for gene expression based analysis of cancer phenotypes incorporating network biology knowledge through unsupervised construction of computational graphs. The structural construction of the computational graphs is driven…

Graph neural networks (GNNs) naturally align with sparse operators and unstructured discretizations, making them a promising paradigm for physics-informed machine learning in computational mechanics. Motivated by discrete physics losses and…

Motivation Protein fold recognition is an important problem in structural bioinformatics. Almost all traditional fold recognition methods use sequence (homology) comparison to indirectly predict the fold of a tar get protein based on the…

The inapplicability of amino acid covariation methods to small protein families has limited their use for structural annotation of whole genomes. Recently, deep learning has shown promise in allowing accurate residue-residue contact…

We propose a novel dual physics-informed neural network for topology optimization (DPNN-TO), which merges physics-informed neural networks (PINNs) with the traditional SIMP-based topology optimization (TO) algorithm. This approach leverages…

Deep neural networks (DNNs) have become ubiquitous thanks to their remarkable ability to model complex patterns across various domains such as computer vision, speech recognition, robotics, etc. While large DNN models are often more…

Deep learning has been widely used for protein engineering. However, it is limited by the lack of sufficient experimental data to train an accurate model for predicting the functional fitness of high-order mutants. Here, we develop SESNet,…

With electric power systems becoming more compact and increasingly powerful, the relevance of thermal stress especially during overload operation is expected to increase ceaselessly. Whenever critical temperatures cannot be measured…

Deep learning models are defined in terms of a large number of hyperparameters, such as network architectures and optimiser settings. These hyperparameters must be determined separately from the model parameters such as network weights, and…

The hydrogen trapping behaviour of metallic alloys is generally characterised using Thermal Desorption Spectroscopy (TDS). However, as an indirect method, extracting key parameters (trap binding energies and densities) remains a significant…

Recent advances in molecular representation learning have produced highly effective encodings of molecules for numerous cheminformatics and bioinformatics tasks. However, extracting general chemical insight while balancing predictive…

Pre-trained convolutional neural networks (CNNs) are powerful off-the-shelf feature generators and have been shown to perform very well on a variety of tasks. Unfortunately, the generated features are high dimensional and expensive to…

In the present work, a machine learning based constitutive model for electro-mechanically coupled material behavior at finite deformations is proposed. Using different sets of invariants as inputs, an internal energy density is formulated…

Deep neural networks proved to be a very useful and powerful tool with many practical applications. They especially excel at learning from large data sets with labeled samples. However, in order to achieve good learning results, the network…

This review is a tutorial for scientists interested in the problem of protein structure prediction, particularly those interested in using coarse-grained molecular dynamics models that are optimized using lessons learned from the energy…

Magnetoresistive random access memory (MRAM) technologies with thermally unstable nanomagnets are leveraged to develop an intrinsic stochastic neuron as a building block for restricted Boltzmann machines (RBMs) to form deep belief networks…

Machine learning approaches to nuclear mass prediction have achieved remarkable accuracy, but typically rely on existing theoretical baselines or hand-crafted physics features. Here we demonstrate that these prerequisites can be supplanted…

We develop a high-dimensional neural network potential (NNP) to describe the structural and energetic properties of borophene deposited on silver. This NNP has the accuracy of DFT calculations while achieving computational speedups of…