arXiv subjects

Daniela Ushizima

Publications and source records attributed to Daniela Ushizima.

10 recordsLinked to original sources

arXiv2026

Delivering Science as a Service: Sci-Orchestra's Cloud-Native Approach to HPC

The increasing complexity of modern computational environments often burdens researchers with infrastructure management, authentication protocols, and container deployments. We present Sci-Orchestra, a layered orchestration framework designed to fully automate experimental workflows, allowing scientists to prioritize scientific discovery over backend operations. By abstracting execution through an API-driven interface, the system assumes responsibility for secure authentication, resource management, and scalable deployment across diverse high-performance computing environments using Kubernetes architectures. A key innovation of Sci-Orchestra is its autonomous marketplace, which serves as a catalyst for cross-institutional collaboration. Through an intuitive user interface, researchers can rapidly deploy and share specialized services via simple selections, eliminating the need for complex installations and technical setups. This modular infrastructure is specifically designed to facilitate industry partnerships as it provides a secure execution environment and allows external collaborators to test and validate proprietary tools without the need for source-code exchange. This ``black-box'' interoperability protects intellectual property while enabling seamless integration into broader scientific pipelines, ultimately accelerating the transition from laboratory prototypes to industrial-scale applications.

cs.CV↗

arXiv2026

Born-Qualified: An Autonomous Framework for Deploying Advanced Energy and Electronic Materials

Autonomous science is transforming how we discover materials and chemical systems for advanced energy technologies. However, many initially promising systems never reach deployment. This "valley of death" stems from optimization that prioritizes laboratory metrics over industrial viability. We propose a new strategy: "born-qualified" autonomous development, which embeds manufacturability, cost, and durability constraints from the outset. This approach is enabled by four pillars, including the development of multi-objective metrics, causal models, a modular infrastructure, and embedding manufacturing in the discovery loop. Realizing this vision will require sustained, community-wide commitment, but the potential return on that investment is commensurate with the scale of the challenge.

cond-mat.mtrl-sci↗

arXiv2025

Foundation Models for Zero-Shot Segmentation of Scientific Images without AI-Ready Data

Zero-shot and prompt-based models have excelled at visual reasoning tasks by leveraging large-scale natural image corpora, but they often fail on sparse and domain-specific scientific image data. We introduce Zenesis, a no-code interactive computer vision platform designed to reduce data readiness bottlenecks in scientific imaging workflows. Zenesis integrates lightweight multimodal adaptation for zero-shot inference on raw scientific data, human-in-the-loop refinement, and heuristic-based temporal enhancement. We validate our approach on Focused Ion Beam Scanning Electron Microscopy (FIB-SEM) datasets of catalyst-loaded membranes. Zenesis outperforms baselines, achieving an average accuracy of 0.947, Intersection over Union (IoU) of 0.858, and Dice score of 0.923 on amorphous catalyst samples; and 0.987 accuracy, 0.857 IoU, and 0.923 Dice on crystalline samples. These results represent a significant performance gain over conventional methods such as Otsu thresholding and standalone models like the Segment Anything Model (SAM). Zenesis enables effective image segmentation in domains where annotated datasets are limited, offering a scalable solution for scientific discovery.

cs.CV↗

arXiv2025

ASCRIBE-XR: Virtual Reality for Visualization of Scientific Imagery

ASCRIBE-XR, a novel computational platform designed to facilitate the visualization and exploration of 3D volumetric data and mesh data in the context of synchrotron experiments, is described. Using Godot and PC-VR technologies, the platform enables users to dynamically load and manipulate 3D data sets to gain deeper insights into their research. The program's multi-user capabilities, enabled through WebRTC, and MQTT, allow multiple users to share data and visualize together in real-time, promoting a more interactive and engaging research experience. We describe the design and implementation of ASCRIBE-XR, highlighting its key features and capabilities. We will also discuss its utility in the context of synchrotron research, including examples of its application and potential benefits for the scientific community.

cs.HC↗

arXiv2025

Ascribe New Dimensions to Scientific Data Visualization with VR

For over half a century, the computer mouse has been the primary tool for interacting with digital data, yet it remains a limiting factor in exploring complex, multi-scale scientific images. Traditional 2D visualization methods hinder intuitive analysis of inherently 3D structures. Virtual Reality (VR) offers a transformative alternative, providing immersive, interactive environments that enhance data comprehension. This article introduces ASCRIBE-VR, a VR platform of Autonomous Solutions for Computational Research with Immersive Browsing \& Exploration, which integrates AI-driven algorithms with scientific images. ASCRIBE-VR enables multimodal analysis, structural assessments, and immersive visualization, supporting scientific visualization of advanced datasets such as X-ray CT, Magnetic Resonance, and synthetic 3D imaging. Our VR tools, compatible with Meta Quest, can consume the output of our AI-based segmentation and iterative feedback processes to enable seamless exploration of large-scale 3D images. By merging AI-generated results with VR visualization, ASCRIBE-VR enhances scientific discovery, bridging the gap between computational analysis and human intuition in materials research, connecting human-in-the-loop with digital twins.

cs.GR↗

arXiv2025

A Review on Generative AI For Text-To-Image and Image-To-Image Generation and Implications To Scientific Images

This review surveys the state-of-the-art in text-to-image and image-to-image generation within the scope of generative AI. We provide a comparative analysis of three prominent architectures: Variational Autoencoders, Generative Adversarial Networks and Diffusion Models. For each, we elucidate core concepts, architectural innovations, and practical strengths and limitations, particularly for scientific image understanding. Finally, we discuss critical open challenges and potential future research directions in this rapidly evolving field.

cs.CV↗

arXiv2024

An Ensemble Approach for Brain Tumor Segmentation and Synthesis

The integration of machine learning in magnetic resonance imaging (MRI), specifically in neuroimaging, is proving to be incredibly effective, leading to better diagnostic accuracy, accelerated image analysis, and data-driven insights, which can potentially transform patient care. Deep learning models utilize multiple layers of processing to capture intricate details of complex data, which can then be used on a variety of tasks, including brain tumor classification, segmentation, image synthesis, and registration. Previous research demonstrates high accuracy in tumor segmentation using various model architectures, including nn-UNet and Swin-UNet. U-Mamba, which uses state space modeling, also achieves high accuracy in medical image segmentation. To leverage these models, we propose a deep learning framework that ensembles these state-of-the-art architectures to achieve accurate segmentation and produce finely synthesized images.

eess.IV↗

arXiv2023

Lithium Metal Battery Quality Control via Transformer-CNN Segmentation

Lithium metal battery (LMB) has the potential to be the next-generation battery system because of its high theoretical energy density. However, defects known as dendrites are formed by heterogeneous lithium (Li) plating, which hinders the development and utilization of LMBs. Non-destructive techniques to observe the dendrite morphology often use X-ray computed tomography (XCT) to provide cross-sectional views. To retrieve three-dimensional structures inside a battery, image segmentation becomes essential to quantitatively analyze XCT images. This work proposes a new semantic segmentation approach using a transformer-based neural network called TransforCNN that is capable of segmenting out dendrites from XCT data. In addition, we compare the performance of the proposed TransforCNN with three other algorithms, such as U-Net, Y-Net, and E-Net, consisting of an Ensemble Network model for XCT analysis. Our results show the advantages of using TransforCNN when evaluating over-segmentation metrics, such as mean Intersection over Union (mIoU) and mean Dice Similarity Coefficient (mDSC) as well as through several qualitatively comparative visualizations.

cs.CV↗

arXiv2019

Fast Neural Network Predictions from Constrained Aerodynamics Datasets

Incorporating computational fluid dynamics in the design process of jets, spacecraft, or gas turbine engines is often challenged by the required computational resources and simulation time, which depend on the chosen physics-based computational models and grid resolutions. An ongoing problem in the field is how to simulate these systems faster but with sufficient accuracy. While many approaches involve simplified models of the underlying physics, others are model-free and make predictions based only on existing simulation data. We present a novel model-free approach in which we reformulate the simulation problem to effectively increase the size of constrained pre-computed datasets and introduce a novel neural network architecture (called a cluster network) with an inductive bias well-suited to highly nonlinear computational fluid dynamics solutions. Compared to the state-of-the-art in model-based approximations, we show that our approach is nearly as accurate, an order of magnitude faster, and easier to apply. Furthermore, we show that our method outperforms other model-free approaches.

physics.comp-ph↗

arXiv2019

A Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography

We have developed a deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data representation of a molecule. We define multiple channels that describe different spatial resolutions for each atom type that utilizes cropping, pooling, and concatenation to create a multi-resolution 3D-DenseNet architecture (MR-3D-DenseNet). Because the training and testing time scale linearly with the number of samples, the MR-3D-DenseNet can exploit data augmentation that takes into account the property of rotational invariance of the chemical shifts, thereby also increasing the size of the training dataset by an order of magnitude without additional cost. We obtain very good agreement for 13C, 15N, and 17O chemical shifts, with the highest accuracy found for 1H chemical shifts that is equivalent to the best predictions using ab initio quantum chemistry methods.

physics.chem-ph↗