Presented on June 12, 2019 at 9:00 a.m. in the Georgia Tech Hotel and Conference Center, Georgia Institute of Technology.The second-annual Machine Learning in Science and Engineering (MLSE) Conference highlights advances in research that utilize methods of artificial intelligence, the development of new machine learning algorithms designed for science and engineering problems, and the ways these methods lead to innovations across various fields. Researchers from academia, government, and industry will gather to explore the future of research in science and engineering.PLENARY TALK - Daniel B. Neill is an associate professor of Computer Science and Public Service at New York University’s Robert F. Wagner Graduate School of Public Service and Courant Institute Department of Computer Science and an associate professor of Urban Analytics at NYU’s Center for Urban Science and Progress. He was previously a tenured faculty member at Carnegie Mellon University’s Heinz College, where he was the Dean’s Career Development Professor, associate professor of Information Systems, and director of the Event and Pattern Detection Laboratory. Neill’s research focuses on developing new methods for machine learning and event detection in massive and complex datasets, with applications ranging from medicine and public health to law enforcement and urban analytics He works closely with organizations such as public health, police departments, hospitals, and city leaders to create and deploy data-driven tools and systems to improve the quality of public health, safety, and security. For example, he has evaluated early detection of disease outbreaks and employed methods for predicting and preventing hot-spots of violent crime. He is the associate editor of several journals: IEEE Intelligent Systems, Decision Sciences, Security Informatics, and ACM Transactions on Management Information Systems. Neill was the recipient of an NSF CAREER award and an NSF Graduate Research Fellowship and was named one of the “top ten artificial intelligence researchers to watch” by IEEE Intelligent Systems. Neill received his M.Phil. from Cambridge University and his M.S. and Ph.D. in Computer Science from Carnegie Mellon University.Runtime: 55:50 minute

DScribe is a software package for machine learning that provides popular feature transformations ("descriptors") for atomistic materials simulations. DScribe accelerates the application of machine learning for atomistic property prediction by providing user-friendly, off-the-shelf descriptor implementations. The package currently contains implementations for Coulomb matrix, Ewald sum matrix, sine matrix, Many-body Tensor Representation (MBTR), Atom-centered Symmetry Function (ACSF) and Smooth Overlap of Atomic Positions (SOAP). Usage of the package is illustrated for two different applications: formation energy prediction for solids and ionic charge prediction for atoms in organic molecules. The package is freely available under the open-source Apache License 2.0.

Machine learning algorithms are generally developed in computer science or adjacent disciplines and find their way into chemical modeling by a process of diffusion. Though particular machine learning methods are popular in chemoinformatics and quantitative structure-activity relationships (QSAR), many others exist in the technical literature. This discussion is methods-based and focused on some algorithms that chemoinformatics researchers frequently use. It makes no claim to be exhaustive. We concentrate on methods for supervised learning, predicting the unknown property values of a test set of instances, usually molecules, based on the known values for a training set. Particularly relevant approaches include Artificial Neural Networks, Random Forest, Support Vector Machine, k-Nearest Neighbors and naïve Bayes classifiers.Peer reviewe

Artificial neural network (ANN) potentials enable highly accurate atomistic simulations of complex materials at unprecedented scales. Despite their promise, training ANN potentials to represent intricate potential energy surfaces (PES) with transferability to diverse chemical environments remains computationally intensive, especially when atomic force data are incorporated to improve PES gradients. Here, we present an efficient ANN potential training methodology that uses Gaussian process regression (GPR) to incorporate atomic forces into ANN training, leading to accurate PES models with fewer additional first-principles calculations and a reduced computational effort for training. Our GPR-ANN approach generates synthetic energy data from force information in the reference dataset, thus augmenting the training datasets and bypassing direct force training. Benchmark tests on hybrid density-functional theory data for ethylene carbonate (EC) molecules and Li metal-EC interfaces, relevant for lithium metal battery applications, demonstrate that GPR-ANN potentials achieve accuracies comparable to fully force-trained ANNs with a significantly reduced computational overhead. Detailed comparisons show that the method improves both data efficiency and scalability for complex interfaces and heterogeneous environments. This work establishes the GPR-ANN method as a powerful and scalable framework for constructing high-fidelity machine learning interatomic potentials, offering the computational and memory efficiency critical for the large-scale simulations needed for the simulation of materials interfaces.

Open source tools have recently reached a level of maturity which makes them suitable for building large-scale real-world systems. At the same time, the field of machine learning has developed a large body of powerful learning algorithms for diverse applications. However, the true potential of these methods is not used, since existing implementations are not openly shared, resulting in software with low usability, and weak interoperability. We argue that this situation can be significantly improved by increasing incentives for researchers to publish their software under an open source model. Additionally, we outline the problems authors are faced with when trying to publish algorithmic implementations of machine learning methods. We believe that a resource of peer reviewed software accompanied by short articles would be highly valuable to both the machine learning and the general scientific community

Objective: This study aims to develop and validate an evaluation framework to ensure the safety and reliability of mental health chatbots, which are increasingly popular due to their accessibility, human-like interactions, and context-aware support. Materials and Methods: We created an evaluation framework with 100 benchmark questions and ideal responses, and five guideline questions for chatbot responses. This framework, validated by mental health experts, was tested on a GPT-3.5-turbo-based chatbot. Automated evaluation methods explored included large language model (LLM)-based scoring, an agentic approach using real-time data, and embedding models to compare chatbot responses against ground truth standards. Results: The results highlight the importance of guidelines and ground truth for improving LLM evaluation accuracy. The agentic method, dynamically accessing reliable information, demonstrated the best alignment with human assessments. Adherence to a standardized, expert-validated framework significantly enhanced chatbot response safety and reliability. Discussion: Our findings emphasize the need for comprehensive, expert-tailored safety evaluation metrics for mental health chatbots. While LLMs have significant potential, careful implementation is necessary to mitigate risks. The superior performance of the agentic approach underscores the importance of real-time data access in enhancing chatbot reliability. Conclusion: The study validated an evaluation framework for mental health chatbots, proving its effectiveness in improving safety and reliability. Future work should extend evaluations to accuracy, bias, empathy, and privacy to ensure holistic assessment and responsible integration into healthcare. Standardized evaluations will build trust among users and professionals, facilitating broader adoption and improved mental health support through technology.

The natural sciences, such as ecology and earth science, study complex interactions between biotic and abiotic systems in order to understand and make predictions. Machine-learning-based methods have an advantage over traditional statistical methods in studying these systems because the former do not impose unrealistic assumptions (such as linearity), are capable of inferring missing data, and can reduce long-term expert annotation burden. Thus, a wider adoption of machine learning methods in ecology and earth science has the potential to greatly accelerate the pace and quality of science. Despite these advantages, the full potential of machine learning techniques in ecology and earth science has not be fully realized. This is largely due to 1) a lack of communication and collaboration between the machine learning research community and natural scientists, 2) a lack of communication about successful applications of machine learning in the natural sciences, 3) difficulty in validating machine learning models, and 4) the absence of machine learning techniques in a natural science education. These impediments can be overcome through financial support for collaborative work and the development of graduate-level educational materials about machine learning. Natural scientists who have not yet used machine learning methods can be introduced to these techniques through Random Forest, a method that is easy to implement and performs well. This manuscript will 1) briefly describe several popular machine learning tasks and techniques and their application to ecology and earth science, 2) discuss the limitations of machine learning, 3) discuss why ML methods are underutilized in natural science, and 4) propose solutions for barriers preventing wider ML adoption

We establish rigorous benchmarks for visual perception robustness. Synthetic images such as ImageNet-C, ImageNet-9, and Stylized ImageNet provide specific type of evaluation over synthetic corruptions, backgrounds, and textures, yet those robustness benchmarks are restricted in specified variations and have low synthetic quality. In this work, we introduce generative model as a data source for synthesizing hard images that benchmark deep models' robustness. Leveraging diffusion models, we are able to generate images with more diversified backgrounds, textures, and materials than any prior work, where we term this benchmark as ImageNet-D. Experimental results show that ImageNet-D results in a significant accuracy drop to a range of vision models, from the standard ResNet visual classifier to the latest foundation models like CLIP and MiniGPT-4, significantly reducing their accuracy by up to 60\%. Our work suggests that diffusion models can be an effective source to test vision models. The code and dataset are available at https://github.com/chenshuang-zhang/imagenet_d.

This review discussed the dilemma of small data faced by materials machine learning. First, we analyzed the limitations brought by small data. Then, the workflow of materials machine learning has been introduced. Next, the methods of dealing with small data were introduced, including data extraction from publications, materials database construction, high-throughput computations and experiments from the data source level; modeling algorithms for small data and imbalanced learning from the algorithm level; active learning and transfer learning from the machine learning strategy level. Finally, the future directions for small data machine learning in materials science were proposed.

Recently novel MT evaluation metrics have been presented which go beyond pure string matching, and which correlate better than other existing metrics with human judgements. Other research in this area has presented machine learning methods which learn directly from human judgements. In this paper, we present a novel combination of dependency- and machine learning-based approaches to automatic MT evaluation, and demonstrate greater correlations with human judgement than the existing state-of-the-art methods. In addition, we examine the extent to which our novel method can be generalised across different tasks and domains

Quasicrystals reveal that long-range order can exist without translational periodicity, but deterministic routes for designing strongly bonded quasicrystalline interfaces remain unexplored. Here, we show that such interfaces can be engineered by growing epitaxial SrTiO3 membranes on a sacrificial layer, releasing them, twisting them by prescribed angles, and bonding them onto a chosen substrate. SrTiO3 bilayers twisted by 45° form an octagonal quasicrystalline interface with eight-fold rotational symmetry, whereas trilayers assembled with successive 30° rotations form a dodecagonal interface with twelve-fold symmetry. Selected-area and nano-beam electron diffraction, multislice electron ptychography, atomic-resolution dark field imaging, Fourier analysis, and real-space tiling establish long-range quasicrystalline order with electronic reconstruction evident from electron energy-loss spectroscopy after annealing. Atomistic simulations based on machine-learned interatomic potentials show that octagonal order emerges as the bilayer twist angle approaches 45°. Polarization-dependent X-ray absorption spectroscopy in 1.5 nm twisted bilayers reveals a twist-dependent electronic response, and terahertz-field-induced second-harmonic generation circular dichroism identifies a symmetry-dependent nonlinear optical response at the 45° quasicrystalline condition. Twisted oxide membranes therefore provide an extendable route to engineer quasiperiodic order and couple it to interfacial bonding, orbital reconstruction, and nonlinear optical response in complex oxides.

Machine learning models are increasingly used in materials studies because of their exceptional accuracy. However, the most accurate machine learning models are usually difficult to explain. Remedies to this problem lie in explainable artificial intelligence (XAI), an emerging research field that addresses the explainability of complicated machine learning models like deep neural networks (DNNs). This article attempts to provide an entry point to XAI for materials scientists. Concepts are defined to clarify what explain means in the context of materials science. Example works are reviewed to show how XAI helps materials science research. Challenges and opportunities are also discussed.

30th International Conference on Machine Learning, ICML 2013PART 1498-50

Large-scale atomistic computer simulations of materials rely on interatomic potentials providing computationally efficient predictions of energy and Newtonian forces. Traditional potentials have served in this capacity for over three decades. Recently, a new class of potentials has emerged, which is based on a radically different philosophy. The new potentials are constructed using machine-learning (ML) methods and a massive reference database generated by quantum-mechanical calculations. While the traditional potentials are derived from physical insights into the nature of chemical bonding, the ML potentials utilize a high-dimensional mathematical regression to interpolate between the reference energies. We review the current status of the interatomic potential field, comparing the strengths and weaknesses of the traditional and ML potentials. A third class of potentials is introduced, in which an ML model is coupled with a physics-based potential to improve the transferability to unknown atomic environments. The discussion is focused on potentials intended for materials science applications. Possible future directions in this field are outlined.

Presented on June 12, 2019 at 2:00 p.m. in the Georgia Tech Hotel and Conference Center, Georgia Institute of Technology.The second-annual Machine Learning in Science and Engineering (MLSE) Conference highlights advances in research that utilize methods of artificial intelligence, the development of new machine learning algorithms designed for science and engineering problems, and the ways these methods lead to innovations across various fields. Researchers from academia, government, and industry will gather to explore the future of research in science and engineering.PLENARY TALK - Ross Thomson is trained as a computational physicist and has worked in a broad range of academic and industry fields, from micro-gravity fluid simulation for NASA to “computation advertising” at Google. Currently, he works as a solutions architect for Scientific Computing at Google Cloud Platform.Runtime: 45:23 minute

ABSTRACT Data-driven machine learning (ML) is widely employed in the analysis of materials structure–activity relationships, performance optimization and materials design due to its superior ability to reveal latent data patterns and make accurate prediction. However, because of the laborious process of materials data acquisition, ML models encounter the issue of the mismatch between a high dimension of feature space and a small sample size (for traditional ML models) or the mismatch between model parameters and sample size (for deep-learning models), usually resulting in terrible performance. Here, we review the efforts for tackling this issue via feature reduction, sample augmentation and specific ML approaches, and show that the balance between the number of samples and features or model parameters should attract great attention during data quantity governance. Following this, we propose a synergistic data quantity governance flow with the incorporation of materials domain knowledge. After summarizing the approaches to incorporating materials domain knowledge into the process of ML, we provide examples of incorporating domain knowledge into governance schemes to demonstrate the advantages of the approach and applications. The work paves the way for obtaining the required high-quality data to accelerate materials design and discovery based on ML.

Advances in machine learning have impacted myriad areas of materials science, such as the discovery of novel materials and the improvement of molecular simulations, with likely many more important developments to come. Given the rapid changes in this field, it is challenging to understand both the breadth of opportunities and the best practices for their use. In this review, we address aspects of both problems by providing an overview of the areas in which machine learning has recently had significant impact in materials science, and then we provide a more detailed discussion on determining the accuracy and domain of applicability of some common types of machine learning models. Finally, we discuss some opportunities and challenges for the materials community to fully utilize the capabilities of machine learning.

This perspective article describes our vision and proposal for the design and implementation of organic topological materials by using machine learning approach. We propose integrating advanced machine learning approaches with the state-of-the-art electronic simulation techniques to accelerate the discovery of organic topological materials which can lead to a new era of technologies in dissipationless nanoelectronics, solid-state spintronics, and quantum computing.

This five-day workshop consisted of a two-day school introducing machine learning techniques for materials science with a mixture of presentations and hands-on tutorials, followed by a three-day conference made up of invited presentations, contributed talks, a poster session and a number of panel discussions. The event drew participants from primarily chemistry, physics and computer science backgrounds, all with a focus on applying machine learning to materials discovery or understanding. Some of the invited talks were given by industrial participants, complementing the academic research presenting, and offering a different view. Coffee breaks and a conference dinner/poster session allowed plenty of time for networking amongst this diverse group

In this big data era, the use of large dataset in conjunction with machine learning (ML) has been increasingly popular in both industry and academia. In recent times, the field of materials science is also undergoing a big data revolution, with large database and repositories appearing everywhere. Traditionally, materials science is a trial-and-error field, in both the computational and experimental departments. With the advent of machine learning-based techniques, there has been a paradigm shift: materials can now be screened quickly using ML models and even generated based on materials with similar properties; ML has also quietly infiltrated many sub-disciplinary under materials science. However, ML remains relatively new to the field and is expanding its wing quickly. There are a plethora of readily-available big data architectures and abundance of ML models and software; The call to integrate all these elements in a comprehensive research procedure is becoming an important direction of material science research. In this review, we attempt to provide an introduction and reference of ML to materials scientists, covering as much as possible the commonly used methods and applications, and discussing the future possibilities.