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The Denario project: Deep knowledge AI agents for scientific discovery

Villaescusa-Navarro, Francisco, Bolliet, Boris, Villanueva-Domingo, Pablo, Bayer, Adrian E., Acquah, Aidan, Amancharla, Chetana, Barzilay-Siegal, Almog, Bermejo, Pablo, Bilodeau, Camille, Ramírez, Pablo Cárdenas, Cranmer, Miles, França, Urbano L., Hahn, ChangHoon, Jiang, Yan-Fei, Jimenez, Raul, Lee, Jun-Young, Lerario, Antonio, Mamun, Osman, Meier, Thomas, Ojha, Anupam A., Protopapas, Pavlos, Roy, Shimanto, Spergel, David N., Tarancón-Álvarez, Pedro, Tiwari, Ujjwal, Viel, Matteo, Wadekar, Digvijay, Wang, Chi, Wang, Bonny Y., Xu, Licong, Yovel, Yossi, Yue, Shuwen, Zhou, Wen-Han, Zhu, Qiyao, Zou, Jiajun, Zubeldia, Íñigo

arXiv.org Artificial Intelligence

We present Denario, an AI multi-agent system designed to serve as a scientific research assistant. Denario can perform many different tasks, such as generating ideas, checking the literature, developing research plans, writing and executing code, making plots, and drafting and reviewing a scientific paper. The system has a modular architecture, allowing it to handle specific tasks, such as generating an idea, or carrying out end-to-end scientific analysis using Cmbagent as a deep-research backend. In this work, we describe in detail Denario and its modules, and illustrate its capabilities by presenting multiple AI-generated papers generated by it in many different scientific disciplines such as astrophysics, biology, biophysics, biomedical informatics, chemistry, material science, mathematical physics, medicine, neuroscience and planetary science. Denario also excels at combining ideas from different disciplines, and we illustrate this by showing a paper that applies methods from quantum physics and machine learning to astrophysical data. We report the evaluations performed on these papers by domain experts, who provided both numerical scores and review-like feedback. We then highlight the strengths, weaknesses, and limitations of the current system. Finally, we discuss the ethical implications of AI-driven research and reflect on how such technology relates to the philosophy of science. We publicly release the code at https://github.com/AstroPilot-AI/Denario. A Denario demo can also be run directly on the web at https://huggingface.co/spaces/astropilot-ai/Denario, and the full app will be deployed on the cloud.


Physics-inspired spatiotemporal-graph AI ensemble for gravitational wave detection

Tian, Minyang, Huerta, E. A., Zheng, Huihuo

arXiv.org Artificial Intelligence

We introduce a novel method for gravitational wave detection that combines: 1) hybrid dilated convolution neural networks to accurately model both short-and long-range temporal sequential information of gravitational wave signals; and 2) graph neural networks to capture spatial correlations among gravitational wave observatories to consistently describe and identify the presence of a signal in a detector network. These spatiotemporal-graph AI models are tested for signal detection of gravitational waves emitted by quasi-circular, non-spinning and quasi-circular, spinning, non-precessing binary black hole mergers. For the latter case, we needed a dataset of 1.2 million modeled waveforms to densely sample this signal manifold. Thus, we reduced time-to-solution by training several AI models in the Polaris supercomputer at the Argonne Leadership Supercomputing Facility within 1.7 hours by distributing the training over 256 NVIDIA A100 GPUs, achieving optimal classification performance. This approach also exhibits strong scaling up to 512 NVIDIA A100 GPUs. We then created ensembles of AI models to process data from a three detector network, namely, the advanced LIGO Hanford and Livingston detectors, and the advanced Virgo detector. An ensemble of 2 AI models achieves state-of-the-art performance for signal detection, and reports seven misclassifications per decade of searched data, whereas an ensemble of 4 AI models achieves optimal performance for signal detection with two misclassifications for every decade of searched data. Finally, when we distributed AI inference over 128 GPUs in the Polaris supercomputer and 128 nodes in the Theta supercomputer, our AI ensemble is capable of processing a decade of gravitational wave data from a three detector network within 3.5 hours, i.e., 2.5 10


AI and extreme scale computing to learn and infer the physics of higher order gravitational wave modes of quasi-circular, spinning, non-precessing binary black hole mergers

Khan, Asad, Huerta, E. A.

arXiv.org Artificial Intelligence

We use artificial intelligence (AI) to learn and infer the physics of higher order gravitational wave modes of quasi-circular, spinning, non precessing binary black hole mergers. We trained AI models using 14 million waveforms, produced with the surrogate model NRHybSur3dq8, that include modes up to $\ell \leq 4$ and $(5,5)$, except for $(4,0)$ and $(4,1)$, that describe binaries with mass-ratios $q\leq8$ and individual spins $s^z_{\{1,2\}}\in[-0.8, 0.8]$. We use our AI models to obtain deterministic and probabilistic estimates of the mass-ratio, individual spins, effective spin, and inclination angle of numerical relativity waveforms that describe such signal manifold. Our studies indicate that AI provides informative estimates for these physical parameters. This work marks the first time AI is capable of characterizing this high-dimensional signal manifold. Our AI models were trained within 3.4 hours using distributed training on 256 nodes (1,536 NVIDIA V100 GPUs) in the Summit supercomputer.


Advances in Machine and Deep Learning for Modeling and Real-time Detection of Multi-Messenger Sources

Huerta, E. A., Zhao, Zhizhen

arXiv.org Artificial Intelligence

This chapter provides a summary of recent developments harnessing the data revolution to realize the science goals of Gravitational Wave Astrophysics. This is an exciting journey that is powered by the renaissance of artificial intelligence, and a new generation of researchers that are willing to embrace disruptive advances in innovative computing and signal processing tools. In this chapter, machine learning refers to a class of algorithms that can learn from data to solve new problems without being explicitly re-programmed. While traditional machine learning algorithms, e.g., random forests, nearest neighbors, etc., have been used successfully in many applications, they are limited in their ability to process raw data, usually requiring time-consuming feature engineering to preprocess data into a suitable representation for each application. On the other hand, deep learning algorithms can learn patterns from unstructured data, finding useful representations and automatically extracting relevant features for each application. The ability of deep learning to deal with poorly defined abstractions and problems has led to major advances in image recognition, speech, computer vision applications, robotics, among others [1]. The following sections describe a few noteworthy applications of modern machine learning for gravitational wave modeling, detection and inference. It is the expectation that by the time this chapter is published, the ongoing developments at the interface of artificial intelligence and extreme-scale computing will have leapt forward, making this chapter a reminiscence of a fast-paced, evolving field of research. The chapter concludes with a summary of recent applications at the interface of deep learning and high performance computing to address computational grand challenges in Gravitational Wave Astrophysics.


A ripple in spacetime: LIGO discovery heralded as breakthrough of 2016

Christian Science Monitor | Science

December 23, 2016 --More than 100 years ago, in 1915, Albert Einstein predicted that cosmic collisions between massive astronomical bodies would create ripples in spacetime, gravitational waves that could be detected from Earth. Yet it wasn't until February 2016 that Einstein's prediction was confirmed, after twin detectors in Washington and Louisiana detected waves from a collision that occurred 1.3 billion years ago. The implications of this discovery are wide ranging. Scientists are already preparing to expand their understanding of gravitational waves by examining theories about black holes, and using three new Laser Interferometer Space Antenna (LISA) spacecraft to trace black hole mergers with greater precision. In opening the door to future research and confirming a more than century-old prediction about the universe, February's discovery by the Laser Interferometer Gravitational-wave Observatory (LIGO) has proved deserving of the title of the most significant scientific discovery this year, Science magazine announced on Thursday.