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How AI Is Unlocking the Secrets of Matter

Scientists from MIT and the University of Basel are harnessing the power of generative AI to automatically map out phase diagrams, paving the way for the discovery of unknown phases of matter.

How AI Is Unlocking the Secrets of Matter

Phase transitions, the intriguing transformations that occur when matter shifts from one state to another, are ubiquitous in our world. From the simple act of water freezing into ice to the complex behavior of superconductors, these transitions offer a window into the fundamental properties of matter. While everyday phase transitions might seem commonplace, understanding these transitions in novel materials and complex physical systems poses a significant challenge for scientists.

Traditionally, researchers have relied on theoretical expertise and laborious manual techniques to identify phases and detect transitions. This approach, however, is not only time-consuming but also limited by human bias and the inherent complexity of unknown systems. In recent years, machine learning has emerged as a powerful tool for tackling this challenge, with discriminative classifiers being trained to classify measurement statistics based on specific phases of a physical system. However, these techniques often require vast amounts of labeled training data, limiting their applicability.

Now, researchers from MIT and the University of Basel have pioneered a groundbreaking approach using generative AI models to automatically map out phase diagrams. This innovative method leverages the power of generative models, similar to those underpinning ChatGPT and Dall-E, to estimate the probability distribution of data and generate new data points that fit the distribution. The key insight lies in recognizing that simulations of physical systems, based on established scientific techniques, inherently provide a model of the probability distribution. This distribution, describing the measurement statistics of the system, forms the foundation for a generative model.

The MIT team’s ingenious approach plugs this generative model into standard statistical formulas to directly construct a classifier, eliminating the need for extensive training from samples. Frank Schäfer, a postdoc in the Julia Lab at MIT’s Computer Science and Artificial Intelligence Laboratory (CSAIL) and co-author of the paper emphasizes the significance of this approach:

This is a really nice way of incorporating something you know about your physical system deep inside your machine-learning scheme. It goes far beyond just performing feature engineering on your data samples or simple inductive biases.

This physics-informed generative classifier possesses inherent system knowledge, allowing it to determine the phase of a system based on parameters like temperature or pressure. Its ability to directly approximate the probability distributions underlying measurements from the physical system enables it to outperform other machine-learning techniques. Furthermore, its automatic nature eliminates the need for extensive training, significantly enhancing the computational efficiency of identifying phase transitions.

The researchers envision this generative classifier as a versatile tool capable of answering complex questions about physical systems. Much like ChatGPT can solve math problems, this classifier can determine whether a sample belongs to a specific phase, distinguish between high and low temperatures, or even detect entanglement in quantum systems. Its potential applications extend beyond physics, offering insights into improving large language models like ChatGPT by identifying optimal parameter tuning for enhanced output quality.

The implications of this research are far-reaching, paving the way for automated scientific discovery of new and exotic properties of matter. The team’s future endeavors include exploring theoretical guarantees regarding the number of measurements required for effective phase transition detection and estimating the computational cost involved. This groundbreaking work, funded by esteemed institutions like the Swiss National Science Foundation and MIT International Science and Technology Initiatives, promises to revolutionize our understanding of the fundamental building blocks of the universe.

The original research story can be accessed here.

Written by


Dr. Ravindra Shinde is the editor-in-chief and the founder of The Science Dev. He is also a research scientist at the University of Twente, the Netherlands. His research interests include computational physics, computational materials, quantum chemistry, and exascale computing. His mission is to disseminate cutting-edge research to the world through succinct and engaging cover stories.

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