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

The demand for a huge amount of data for machine learning (ML) applications is currently a bottleneck in an empirically dominated field. We propose a method to combine prior knowledge with data-driven methods to significantly reduce their…

Machine-learning models have recently encountered enormous success for predicting the properties of materials. These are often trained based on data that present various levels of accuracy, with typically much less high- than low-fidelity…

Revealing and analyzing the various properties of materials is an essential and critical issue in the development of materials, including batteries, semiconductors, catalysts, and pharmaceuticals. Traditionally, these properties have been…

Machine learning (ML) models for predicting gas permeability through polymers have traditionally relied on experimental data. While these models exhibit robustness within familiar chemical domains, reliability wanes when applied to new…

The reliability of machine learning (ML) software systems is heavily influenced by changes in data over time. For that reason, ML systems require regular maintenance, typically based on model retraining. However, retraining requires…

Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting…

Hand-crafted features extracted from dynamic contrast-enhanced magnetic resonance images (DCE-MRIs) have shown strong predictive abilities in characterization of breast lesions. However, heterogeneity across medical image datasets hinders…

Typical multi-task learning (MTL) methods rely on architectural adjustments and a large trainable parameter set to jointly optimize over several tasks. However, when the number of tasks increases so do the complexity of the architectural…

Computing accurate reaction rates is a central challenge in computational chemistry and biology because of the high cost of free energy estimation with unbiased molecular dynamics. In this work, a data-driven machine learning algorithm is…

The digital transformation of the energy infrastructure enables new, data driven, applications often supported by machine learning models. However, domain specific data transformations, pre-processing and management in modern data driven…

High-throughput data generation methods and machine learning (ML) algorithms have given rise to a new era of computational materials science by learning relationships among composition, structure, and properties and by exploiting such…

In a multi-task reinforcement learning setting, the learner commonly benefits from training on multiple related tasks by exploiting similarities among them. At the same time, the trained agent is able to solve a wider range of different…

Materials property prediction models are usually evaluated using random splitting of datasets into training and test datasets, which not only leads to over-estimated performance due to inherent redundancy, typically existent in material…

One of the main challenges in real-world reinforcement learning is to learn successfully from limited training samples. We show that in certain settings, the available data can be dramatically increased through a form of multi-task…

Meta-learning algorithms are able to learn a new task using previously learned knowledge, but they often require a large number of meta-training tasks which may not be readily available. To address this issue, we propose a method for…

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the…

Multi-Task Learning (MTL) has shown its importance at user products for fast training, data efficiency, reduced overfitting etc. MTL achieves it by sharing the network parameters and training a network for multiple tasks simultaneously.…

Large Multimodal Models (LMMs) have demonstrated impressive performance across numerous academic benchmarks. However, fine-tuning still remains essential to achieve satisfactory performance on downstream tasks, while the task-specific…

Multimodal learning seeks to utilize data from multiple sources to improve the overall performance of downstream tasks. It is desirable for redundancies in the data to make multimodal systems robust to missing or corrupted observations in…

We explore the application of kernel-based multi-task learning techniques to forecast the demand of electricity in multiple nodes of a distribution network. We show that recently developed output kernel learning techniques are particularly…