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Alloys present the great potential in catalysis because of their adjustable compositions, structures and element distributions, which unfortunately also limit the fast screening of the potential alloy catalysts. Machine learning methods are…

The high-throughput screening of periodic inorganic solids using machine learning methods requires atomic positions to encode structural and compositional details into appropriate material descriptors. These atomic positions are not…

Molecular sciences address a wide range of problems involving molecules of different types and sizes and their complexes. Recently, geometric deep learning, especially Graph Neural Networks, has shown promising performance in molecular…

Transformer-based large language models have remarkable potential to accelerate design optimization for applications such as drug development and materials discovery. Self-supervised pretraining of transformer models requires large-scale…

Deep Learning has been shown to learn efficient representations for structured data such as image, text or audio. In this chapter, we present neural network architectures that are able to learn efficient representations of molecules and…

We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…

Predicting the properties of a material from the arrangement of its atoms is a fundamental goal in materials science. While machine learning has emerged in recent years as a new paradigm to provide rapid predictions of materials properties,…

In this work we propose simple, effective and computationally efficient transfer learning approaches for structure-property relation predictions in the context of materials, with highly informative input from different modalities. As…

We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…

Data-driven design of mechanical metamaterials is an increasingly popular method to combat costly physical simulations and immense, often intractable, geometrical design spaces. Using a precomputed dataset of unit cells, a multiscale…

Materials science datasets are inherently heterogeneous and are available in different modalities such as characterization spectra, atomic structures, microscopic images, and text-based synthesis conditions. The advancements in multi-modal…

Geometric machine learning models such as graph neural networks have achieved remarkable success in recent years in chemical and materials science research for applications such as high-throughput virtual screening and atomistic…

While machine learning has emerged in recent years as a useful tool for rapid prediction of materials properties, generating sufficient data to reliably train models without overfitting is still impractical for many applications. Towards…

Coreset of a given dataset and loss function is usually a small weighed set that approximates this loss for every query from a given set of queries. Coresets have shown to be very useful in many applications. However, coresets construction…

Amorphous materials are solids that lack long-range atomic order but possess complex short- and medium-range order. Unlike crystalline materials that can be described by unit cells containing few up to hundreds of atoms, amorphous materials…

Obtaining microscopic structure-property relationships for grain boundaries are challenging because of the complex atomic structures that underlie their behavior. This has led to recent efforts to obtain these relationships with machine…

Transfer learning allows us to train deep architectures requiring a large number of learned parameters, even if the amount of available data is limited, by leveraging existing models previously trained for another task. Here we explore the…

Materials discovery is crucial for making scientific advances in many domains. Collections of data from experiments and first-principle computations have spurred interest in applying machine learning methods to create predictive models…

ImageNet has become a reputable resource for transfer learning, allowing the development of efficient ML models with reduced training time and data requirements. However, vibration analysis in predictive maintenance, structural health…