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Home / Resources / Research / Publications / Papers By Citrine

Papers By Citrine

2024

Evaluation of GlassNet for Physics‐informed Machine Learning of Glass Stability and Glass‐forming Ability

Glassy materials form the basis of many modern applications, including nuclear waste immobilization, touch-screen displays, and optical fibers, and also hold great potential for future medical and environmental applications. However, their structural complexity and large composition space make design and optimization challenging for certain applications. Of particular importance for glass processing and design is an […]

Papers By Citrine
Roadmap on Data-Centric Materials Science

Science is and always has been based on data, but the terms ‘data-centric’ and the ‘4th paradigm’ of materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transformative shift towards managing vast data collections, digital repositories, and innovative data analytics methods. The integration of artificial […]

Papers By Citrine
Towards Informatics-Driven Design of Nuclear Waste Forms

Informatics-driven approaches, such as machine learning and sequential experimental design, have shown the potential to drastically impact next-generation materials discovery and design. In this perspective, we present a few guiding principles for applying informatics-based methods towards the design of novel nuclear waste forms. We advocate for adopting a system design approach, and describe the effective […]

Papers By Citrine
A Case Study of Multimodal, Multi-Institutional Data Management for the Combinatorial Materials Science Community

Although the convergence of high-performance computing, automation, and machine learning has significantly altered the materials design timeline, transformative advances in functional materials and acceleration of their design will require addressing the deficiencies that currently exist in materials informatics, particularly a lack of standardized experimental data management. The challenges associated with experimental data management are especially […]

Papers By Citrine
Artificial Intelligence and Machine Learning in Materials Science

This article provides a brief overview of the many ways that artificial intelligence and machine learning are being used for materials and manufacturing research. Several case studies show how the discovery, development, and deployment of novel materials are being dramatically accelerated through automation and data-driven models. Stuckner, Joshua, S. Mohadeseh Taheri-Mousavi, and James E. Saal. […]

Papers By Citrine

2023

Interpretable models for extrapolation in scientific machine learning

Data-driven models are central to scientific discovery. In efforts to achieve state-of-the-art model accuracy, researchers are employing increasingly complex machine learning algorithms that often outperform simple regressions in interpolative settings (e.g. random k-fold cross-validation) but suffer from poor extrapolation performance, portability, and human interpretability, which limits their potential for facilitating novel scientific insight. Here we […]

Papers By Citrine
Quantifying Uncertainty in High-Throughput Density Functional Theory: A Comparison of AFLOW, Materials Project, and OQMD

A central challenge in high-throughput density functional theory (HT-DFT) calculations is selecting a combination of input parameters and postprocessing techniques that can be used across all materials classes, while also managing accuracy-cost tradeoffs. To investigate the effects of these parameter choices, we consolidate three large HT-DFT databases: Automatic-FLOW (AFLOW), the Materials Project (MP), and the […]

Papers By Citrine
Multivariate prediction intervals for bagged models

Accurate uncertainty estimates can significantly improve the performance of iterative design of experiments, as in sequential and reinforcement learning. For many such problems in engineering and the physical sciences, the design task depends on multiple correlated model outputs as objectives and/or constraints. To better solve these problems, we propose a recalibrated bootstrap method to generate […]

Papers By Citrine
Quantifying the performance of machine learning models in materials discovery

The predictive capabilities of machine learning (ML) models used in materials discovery are typically measured using simple statistics such as the root-mean-square error (RMSE) or the coefficient of determination (r2) between ML-predicted materials property values and their known values. A tempting assumption is that models with low error should be effective at guiding materials discovery, […]

Papers By Citrine

2022

Networks and Interfaces as Catalysts for Polymer Materials Innovation

Autonomous experimental systems offer a compelling glimpse into a future where closed-loop, iterative cycles—performed by machines and guided by artificial intelligence (AI) and machine learning (ML)—play a foundational role in materials research and development. This perspective draws attention to the roles of networks and interfaces—of and between humans and machines—for the purpose of generating knowledge […]

Papers By Citrine

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Citrine Informatics

Citrine Informatics is an enterprise SaaS platform company that leverages generative artificial intelligence (AI) and materials science to help customers to improve materials and chemicals development.

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