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This chapter is a preprint from our book by , focusing on leveraging machine learning (ML) in chemical and polyolefin manufacturing optimization. It's crafted for both novices and seasoned professionals keen on the latest ML applications in…

Artificial intelligence and machine learning have shown great promise in their ability to accelerate novel materials discovery. As researchers and domain scientists seek to unify and consolidate chemical knowledge, the case for models with…

Structure inference is an important task for network data processing and analysis in data science. In recent years, quite a few approaches have been developed to learn the graph structure underlying a set of observations captured in a data…

Choosing a suitable deep learning architecture for multimodal data fusion is a challenging task, as it requires the effective integration and processing of diverse data types, each with distinct structures and characteristics. In this…

All industries are trying to leverage Artificial Intelligence (AI) based on their existing big data which is available in so called tabular form, where each record is composed of a number of heterogeneous continuous and categorical columns…

Deep neural networks (DNNs) utilized recently are physically deployed with computational units (e.g., CPUs and GPUs). Such a design might lead to a heavy computational burden, significant latency, and intensive power consumption, which are…

The rapid adoption of machine learning (ML) in domain sciences necessitates best practices and standardized benchmarking for performance evaluation. We present Matbench Discovery, an evaluation framework for ML energy models, applied as…

The increased adoption of reinforced polymer (RP) composite materials, driven by eco-design standards, calls for a fine balance between lightness, stiffness, and effective vibration control. These materials are integral to enhancing…

Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…

Recently, Transformer-like deep architectures have shown strong performance on tabular data problems. Unlike traditional models, e.g., MLP, these architectures map scalar values of numerical features to high-dimensional embeddings before…

Predicting the properties of a molecule from its structure is a challenging task. Recently, deep learning methods have improved the state of the art for this task because of their ability to learn useful features from the given data. By…

This paper elucidates the challenges and opportunities inherent in integrating data-driven methodologies into geotechnics, drawing inspiration from the success of materials informatics. Highlighting the intricacies of soil complexity,…

Accurately predicting adsorption properties in nanoporous materials using Deep Learning models remains a challenging task. This challenge becomes even more pronounced when attempting to generalize to structures that were not part of the…

This work introduces a framework to address the computational complexity inherent in Mixed-Integer Programming (MIP) models by harnessing the potential of deep learning. By employing deep learning, we construct problem-specific heuristics…

Materials characterization remains a significant, time-consuming undertaking. Generally speaking, spectroscopic techniques are used in conjunction with empirical and ab-initio calculations in order to elucidate structure. These experimental…

Machine learning methods have shown promise in predicting molecular properties, and given sufficient training data machine learning approaches can enable rapid high-throughput virtual screening of large libraries of compounds. Graph-based…

Data-driven approaches such as deep learning can result in predictive models for material properties with exceptional accuracy and efficiency. However, in many applications, data is sparse, severely limiting their accuracy and…

Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive…

We present a general framework for modeling power magnetic materials characteristics using deep neural networks. Magnetic materials represented by multidimensional characteristics (that mimic measurements) are used to train the neural…

Due to the environmental impacts caused by the construction industry, repurposing existing buildings and making them more energy-efficient has become a high-priority issue. However, a legitimate concern of land developers is associated with…