相关论文: Machine learning models predict calculation outcom…

In this work we considerably improve the state-of-the-art SMT solving on first-order quantified problems by efficient machine learning guidance of quantifier selection. Quantifiers represent a significant challenge for SMT and are…

The adaptability of the convolutional neural network (CNN) technique for aerodynamic meta-modeling tasks is probed in this work. The primary objective is to develop suitable CNN architecture for variable flow conditions and object geometry,…

Determining transition states (TSs) of surface reactions is central to understanding and designing heterogeneous catalysts but remains computationally prohibitive with density functional theory (DFT). While machine learning potentials…

Distance metric learning (DML) approaches learn a transformation to a representation space where distance is in correspondence with a predefined notion of similarity. While such models offer a number of compelling benefits, it has been…

Metal-organic frameworks (MOFs) have been widely investigated for challenging catalytic transformations due to their well-defined structures and high degree of synthetic tunability. These features, at least in principle, make MOFs ideally…

We present approaches to predict dynamic ditching loads on aircraft fuselages using machine learning. The employed learning procedure is structured into two parts, the reconstruction of the spatial loads using a convolutional autoencoder…

This paper presents a linear dynamical operator described in terms of a rational transfer function, endowed with a well-defined and efficient back-propagation behavior for automatic derivatives computation. The operator enables end-to-end…

The application of deep learning to non-stationary temporal datasets can lead to overfitted models that underperform under regime changes. In this work, we propose a modular machine learning pipeline for ranking predictions on temporal…

Across engineering and scientific domains, traditional deep learning (TDL) models perform well when training and test data share the same distribution. However, the dynamic nature of real-world data, broadly termed \textit{data shift},…

Metadynamics is a commonly used and successful enhanced sampling method. By the introduction of a history dependent bias which depends on a restricted number of collective variables(CVs) it can explore complex free energy surfaces…

In recent years the machine learning techniques have shown a great potential in various problems from a multitude of disciplines, including materials design and drug discovery. The high computational speed on the one hand and the accuracy…

As with any task, the process of building machine learning models can benefit from prior experience. Meta-learning for classifier selection leverages knowledge about the characteristics of different datasets and/or the past performance of…

Computational screening in heterogeneous catalysis relies increasingly on machine learning models for predicting key input parameters due to the high cost of computing these directly using first-principles methods. This becomes especially…

In malware detection, dynamic analysis extracts the runtime behavior of malware samples in a controlled environment and static analysis extracts features using reverse engineering tools. While the former faces the challenges of…

The usefulness and value of Multi-step Machine Learning (ML), where a task is organized into connected sub-tasks with known intermediate inference goals, as opposed to a single large model learned end-to-end without intermediate sub-tasks,…

Deep metric learning aims to transform input data into an embedding space, where similar samples are close while dissimilar samples are far apart from each other. In practice, samples of new categories arrive incrementally, which requires…

We demonstrate how deep convolutional neural networks can be trained to predict 2+1 D hydrodynamic simulation results for flow coefficients, mean-transverse-momentum and charged particle multiplicity from the initial energy density profile.…

We propose a hybrid machine learning architecture that simultaneously employs multiple deep learning models analyzing contextual and behavioral characteristics of Windows portable executable, producing a final prediction based on a decision…

The development by machine learning of models predicting materials' properties usually requires the use of a large number of consistent data for training. However, quality experimental datasets are not always available or self-consistent.…

The performance of machine learning (ML) models often deteriorates when the underlying data distribution changes over time, a phenomenon known as data distribution drift. When this happens, ML models need to be retrained and redeployed. ML…