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Derek Jones

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2 published item(s)

preprint2026arXiv

Hyrax: An Extensible Framework for Rapid ML Experimentation and Unsupervised Discovery in the Era of Rubin, Roman, and Euclid

The NSF-DOE Vera C. Rubin Observatory, Roman Space Telescope, Euclid, and other next-generation surveys will deliver imaging, spectroscopic, and time-domain data at scales that increasingly shift the bottleneck in astronomical machine learning (ML) projects from model design to infrastructure. We present Hyrax, an open-source, modular, GPU-enabled Python framework that supports the full ML lifecycle in astronomy: from data acquisition and training to inference and experiment comparison, with capabilities including multimodal dataset support, integrated vector databases for similarity search, and interactive two- and three-dimensional latent-space exploration for unsupervised discovery. We demonstrate Hyrax's versatility through five representative applications on real survey data: (i) unsupervised representation learning on $\sim 4\times10^5$ Rubin Legacy Survey of Space and Time (LSST) Data Preview 1 (DP1) galaxies, surfacing new merger and low-surface-brightness candidates missing from reference Euclid and Dark Energy Survey catalogs, while also isolating imaging artifacts -- all without labeled training data; (ii) hybrid density-based clustering for identifying cluster-scale gravitational lens candidates in DP1 data; (iii) multimodal early-time transient classification in the Zwicky Transient Facility leveraging light curves, spectra, images, and metadata; (iv) supervised false-positive filtering in shift-and-stack searches for distant solar system objects in the Dark Energy Camera Ecliptic Exploration Project survey; and (v) supervised detection of semi-resolved dwarf galaxies in Hyper Suprime-Cam and LSST-like imaging using synthetic source injection. Together, these results demonstrate that Hyrax provides astronomy-specific ML infrastructure that enables systematic discovery and rapid methodological iteration across next-generation astronomical surveys.

preprint2020arXiv

Improved Protein-ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference

Predicting accurate protein-ligand binding affinity is important in drug discovery but remains a challenge even with computationally expensive biophysics-based energy scoring methods and state-of-the-art deep learning approaches. Despite the recent advances in the deep convolutional and graph neural network based approaches, the model performance depends on the input data representation and suffers from distinct limitations. It is natural to combine complementary features and their inference from the individual models for better predictions. We present fusion models to benefit from different feature representations of two neural network models to improve the binding affinity prediction. We demonstrate effectiveness of the proposed approach by performing experiments with the PDBBind 2016 dataset and its docking pose complexes. The results show that the proposed approach improves the overall prediction compared to the individual neural network models with greater computational efficiency than related biophysics based energy scoring functions. We also discuss the benefit of the proposed fusion inference with several example complexes. The software is made available as open source at https://github.com/llnl/fast.