Riya Shah

Ian Dunn, Liv Toft, Tyler Katz et al.

Structure-based drug design (SBDD) focuses on designing small-molecule ligands that bind to specific protein pockets. Computational methods are integral in modern SBDD workflows and often make use of virtual screening methods via docking or pharmacophore search. Modern generative modeling approaches have focused on improving novel ligand discovery by enabling de novo design. In this work, we recognize that these tasks share a common structure and can therefore be represented as different instantiations of a consistent generative modeling framework. We propose a unified approach in OMTRA, a multi-modal flow matching model that flexibly performs many tasks relevant to SBDD, including some with no analogue in conventional workflows. Additionally, we curate a dataset of 500M 3D molecular conformers, complementing protein-ligand data and expanding the chemical diversity available for training. OMTRA obtains state of the art performance on pocket-conditioned de novo design and docking; however, the effects of large-scale pretraining and multi-task training are modest. All code, trained models, and dataset for reproducing this work are available at https://github.com/gnina/OMTRA

Hongrui Zhao, Michael F. Lembeck, Adrian Zhuang et al.

Star trackers are one of the most accurate celestial sensors used for absolute attitude determination. The devices detect stars in captured images and accurately compute their projected centroids on an imaging focal plane with subpixel precision. Traditional algorithms for star detection and centroiding often rely on threshold adjustments for star pixel detection and pixel brightness weighting for centroid computation. However, challenges like high sensor noise and stray light can compromise algorithm performance. This article introduces a Convolutional Neural Network (CNN)-based approach for star detection and centroiding, tailored to address the issues posed by noisy star tracker images in the presence of stray light and other artifacts. Trained using simulated star images overlayed with real sensor noise and stray light, the CNN produces both a binary segmentation map distinguishing star pixels from the background and a distance map indicating each pixel's proximity to the nearest star centroid. Leveraging this distance information alongside pixel coordinates transforms centroid calculations into a set of trilateration problems solvable via the least squares method. Our method employs efficient UNet variants for the underlying CNN architectures, and the variants' performances are evaluated. Comprehensive testing has been undertaken with synthetic image evaluations, hardware-in-the-loop assessments, and night sky tests. The tests consistently demonstrated that our method outperforms several existing algorithms in centroiding accuracy and exhibits superior resilience to high sensor noise and stray light interference. An additional benefit of our algorithms is that they can be executed in real-time on low-power edge AI processors.

Noel Brindise, Vijeth Hebbar, Riya Shah et al.

In this work, we provide an extended discussion of a new approach to explainable Reinforcement Learning called Diverse Near-Optimal Alternatives (DNA), first proposed at L4DC 2025. DNA seeks a set of reasonable "options" for trajectory-planning agents, optimizing policies to produce qualitatively diverse trajectories in Euclidean space. In the spirit of explainability, these distinct policies are used to "explain" an agent's options in terms of available trajectory shapes from which a human user may choose. In particular, DNA applies to value function-based policies on Markov decision processes where agents are limited to continuous trajectories. Here, we describe DNA, which uses reward shaping in local, modified Q-learning problems to solve for distinct policies with guaranteed epsilon-optimality. We show that it successfully returns qualitatively different policies that constitute meaningfully different "options" in simulation, including a brief comparison to related approaches in the stochastic optimization field of Quality Diversity. Beyond the explanatory motivation, this work opens new possibilities for exploration and adaptive planning in RL.