相关论文: Multi-Task Multi-Fidelity Learning of Properties f…

Machine learning (ML) enables the development of interatomic potentials that promise the accuracy of first principles methods while retaining the low cost and parallel efficiency of empirical potentials. While ML potentials traditionally…

Machine learning (ML) methods have become powerful tools for predicting material properties with near first-principles accuracy and vastly reduced computational cost. However, the performance of ML models critically depends on the quality,…

Materials science data collection can be expensive, making the reuse and long-term utility of datasets critical important for future discovery campaigns. In practice, researchers prioritize a subset of properties due to research interests.…

Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…

The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet…

Single-task learning in artificial neural networks will be able to learn the model very well, and the benefits brought by transferring knowledge thus become limited. In this regard, when the number of tasks increases (e.g., semantic…

Multi-task learning aims to improve generalization performance of multiple prediction tasks by appropriately sharing relevant information across them. In the context of deep neural networks, this idea is often realized by hand-designed…

We apply an artificial neural network to model and verify material properties. The neural network algorithm has a unique capability to handle incomplete data sets in both training and predicting, so it can regard properties as inputs…

Data scarcity poses a serious threat to modern machine learning and artificial intelligence, as their practical success typically relies on the availability of big datasets. One effective strategy to mitigate the issue of insufficient data…

Machine Learning facilitates building a large variety of models, starting from elementary linear regression models to very complex neural networks. Neural networks are currently limited by the size of data provided and the huge…

For performing successful measurements within limited experimental time, efficient use of preliminary data plays a crucial role. This work shows that a simple feedforward type neural networks approach for learning preliminary experimental…

Abstract Machine learning models, trained on data from ab initio quantum simulations, are yielding molecular dynamics potentials with unprecedented accuracy. One limiting factor is the quantity of available training data, which can be…

Model-agnostic meta-learners aim to acquire meta-learned parameters from similar tasks to adapt to novel tasks from the same distribution with few gradient updates. With the flexibility in the choice of models, those frameworks demonstrate…

We address the problem of learning a single model for person re-identification, attribute classification, body part segmentation, and pose estimation. With predictions for these tasks we gain a more holistic understanding of persons, which…

Multi-task learning (MTL) in materials science relies on the assumption that physically related properties share learnable representations. We challenge this assumption using a 54,028-sample metal alloy dataset exhibiting extreme task-level…

Machine Learning (ML)-based force fields are attracting ever-increasing interest due to their capacity to span spatiotemporal scales of classical interatomic potentials at quantum-level accuracy. They can be trained based on high-fidelity…

Machine learning offers attractive solutions to challenging image processing tasks. Tedious development and parametrization of algorithmic solutions can be replaced by training a convolutional neural network or a random forest with a high…

Multi-task learning is to improve the performance of the model by transferring and exploiting common knowledge among tasks. Existing MTL works mainly focus on the scenario where label sets among multiple tasks (MTs) are usually the same,…

Supervised machine learning based state-of-the-art computer vision techniques are in general data hungry. Their data curation poses the challenges of expensive human labeling, inadequate computing resources and larger experiment turn around…

The recent decades have seen various attempts at accelerating the process of developing materials targeted towards specific applications. The performance required for a particular application leads to the choice of a particular material…