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We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guiding principle underlying the benchmarking approach is to…

Identifying bio-signals based-sleep stages requires time-consuming and tedious labor of skilled clinicians. Deep learning approaches have been introduced in order to challenge the automatic sleep stage classification conundrum. However, the…

Continual lifelong learning requires an agent or model to learn many sequentially ordered tasks, building on previous knowledge without catastrophically forgetting it. Much work has gone towards preventing the default tendency of machine…

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…

Incorporating Machine Learning (ML) into material property prediction has become a crucial step in accelerating materials discovery. A key challenge is the severe lack of training data, as many properties are too complicated to calculate…

The automated machine learning (AutoML) process can require searching through complex configuration spaces of not only machine learning (ML) components and their hyperparameters but also ways of composing them together, i.e. forming ML…

Meta learning generalizes the empirical experience with different learning tasks and holds promise for providing important empirical insight into the behaviour of machine learning algorithms. In this paper, we present a comprehensive…

The search for new high-performance organic semiconducting molecules is challenging due to the vastness of the chemical space, machine learning methods, particularly deep learning models like graph neural networks (GNNs), have shown…

Graph Few-Shot Class-Incremental Learning (GFSCIL) enables models to continually learn from limited samples of novel tasks after initial training on a large base dataset. Existing GFSCIL approaches typically utilize Prototypical Networks…

Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, accurate models require large training datasets, while generating reference calculations is computationally…

Few-shot named entity recognition (NER) systems aim at recognizing novel-class named entities based on only a few labeled examples. In this paper, we present a decomposed meta-learning approach which addresses the problem of few-shot NER by…

Machine learning has emerged as a new tool in chemistry to bypass expensive experiments or quantum-chemical calculations, for example, in high-throughput screening applications. However, many machine learning studies rely on small data…

When experience is scarce, models may have insufficient information to adapt to a new task. In this case, auxiliary information - such as a textual description of the task - can enable improved task inference and adaptation. In this work,…

In recent years, model-agnostic meta-learning (MAML) has become a popular research area. However, the stochastic optimization of MAML is still underdeveloped. Existing MAML algorithms rely on the ``episode'' idea by sampling a few tasks and…

Molecular representation learning is pivotal for various molecular property prediction tasks related to drug discovery. Robust and accurate benchmarks are essential for refining and validating current methods. Existing molecular property…

This study investigates the performance of robust anomaly detection models in industrial inspection, focusing particularly on their ability to handle noisy data. We propose to leverage the adaptation ability of meta learning approaches to…

Few-shot learning (FSL) is a central problem in meta-learning, where learners must efficiently learn from few labeled examples. Within FSL, feature pre-training has recently become an increasingly popular strategy to significantly improve…

Deep learning typically requires training a very capable architecture using large datasets. However, many important learning problems demand an ability to draw valid inferences from small size datasets, and such problems pose a particular…

Physics-informed neural networks (PINNs) provide a flexible and effective alternative for estimating seismic wavefield solutions due to their typical mesh-free and unsupervised features. However, their accuracy and training cost restrict…

Molecular Machine Learning (ML) bears promise for efficient molecule property prediction and drug discovery. However, labeled molecule data can be expensive and time-consuming to acquire. Due to the limited labeled data, it is a great…