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Researcher profile

Mathew J. Cherukara

Mathew J. Cherukara contributes to research discovery and scholarly infrastructure.

ResearcherAffiliation not importedOpen to collaborate
Artificial Intelligencecond-mat.mtrl-scieess.IVBiological PhysicsBiomoleculesComputer Visioncond-mat.mes-hallMachine Learningphysics.app-phphysics.chem-phphysics.comp-phphysics.data-anphysics.opticsQuantitative Methods

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Published work

6 published item(s)

preprint2026arXiv

CVEvolve: Autonomous Algorithm Discovery for Unstructured Scientific Data Processing

Scientific data processing often requires task-specific algorithms or AI models, creating a barrier for domain scientists who need to analyze their data but may not have extensive computing or image-processing expertise. This barrier is especially pronounced when data are noisy, have a high dynamic range, are sparsely labeled, or are only loosely specified. We introduce CVEvolve, an autonomous agentic harness with a zero-code interface for scientific data-processing algorithm discovery. CVEvolve combines a multi-round search strategy with tools for code execution, evaluation implementation, history management, holdout testing, and optional inspection of scientific data and visual outputs. The search alternates between discovery and improvement actions, and uses lineage-aware stochastic candidate sampling to balance exploration and exploitation. We demonstrate CVEvolve on x-ray fluorescence microscopy image registration, Bragg peak detection, and high-energy diffraction microscopy image segmentation. Across these tasks, CVEvolve discovers algorithms that improve over baseline methods, while holdout test tracking helps identify candidates that generalize better than later over-optimized alternatives. These results show that zero-code, autonomous LLM-powered algorithm development can help domain scientists turn unstructured scientific image data into practical algorithms and downstream scientific discoveries.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

AutoPhaseNN: Unsupervised Physics-aware Deep Learning of 3D Nanoscale Bragg Coherent Diffraction Imaging

The problem of phase retrieval, or the algorithmic recovery of lost phase information from measured intensity alone, underlies various imaging methods from astronomy to nanoscale imaging. Traditional methods of phase retrieval are iterative in nature, and are therefore computationally expensive and time consuming. More recently, deep learning (DL) models have been developed to either provide learned priors to iterative phase retrieval or in some cases completely replace phase retrieval with networks that learn to recover the lost phase information from measured intensity alone. However, such models require vast amounts of labeled data, which can only be obtained through simulation or performing computationally prohibitive phase retrieval on hundreds of or even thousands of experimental datasets. Using a 3D nanoscale X-ray imaging modality (Bragg Coherent Diffraction Imaging or BCDI) as a representative technique, we demonstrate AutoPhaseNN, a DL-based approach which learns to solve the phase problem without labeled data. By incorporating the physics of the imaging technique into the DL model during training, AutoPhaseNN learns to invert 3D BCDI data from reciprocal space to real space in a single shot without ever being shown real space images. Once trained, AutoPhaseNN is about one hundred times faster than traditional iterative phase retrieval methods while providing comparable image quality.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Real-time X-ray Phase-contrast Imaging Using SPINNet -- A Speckle-based Phase-contrast Imaging Neural Network

X-ray phase-contrast imaging has become indispensable for visualizing samples with low absorption contrast. In this regard, speckle-based techniques have shown significant advantages in spatial resolution, phase sensitivity, and implementation flexibility compared with traditional methods. However, their computational cost has hindered their wider adoption. By exploiting the power of deep learning, we developed a new speckle-based phase-contrast imaging neural network (SPINNet) that boosts the phase retrieval speed by at least two orders of magnitude compared to existing methods. To achieve this performance, we combined SPINNet with a novel coded-mask-based technique, an enhanced version of the speckle-based method. Using this scheme, we demonstrate a simultaneous reconstruction of absorption and phase images on the order of 100 ms, where a traditional correlation-based analysis would take several minutes even with a cluster. In addition to significant improvement in speed, our experimental results show that the imaging resolution and phase retrieval quality of SPINNet outperform existing single-shot speckle-based methods. Furthermore, we successfully demonstrate its application in 3D X-ray phase-contrast tomography. Our result shows that SPINNet could enable many applications requiring high-resolution and fast data acquisition and processing, such as in-situ and in-operando 2D and 3D phase-contrast imaging and real-time at-wavelength metrology and wavefront sensing.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Real-time sparse-sampled Ptychographic imaging through deep neural networks

Ptychography has rapidly grown in the fields of X-ray and electron imaging for its unprecedented ability to achieve nano or atomic scale resolution while simultaneously retrieving chemical or magnetic information from a sample. A ptychographic reconstruction is achieved by means of solving a complex inverse problem that imposes constraints both on the acquisition and on the analysis of the data, which typically precludes real-time imaging due to computational cost involved in solving this inverse problem. In this work we propose PtychoNN, a novel approach to solve the ptychography reconstruction problem based on deep convolutional neural networks. We demonstrate how the proposed method can be used to predict real-space structure and phase at each scan point solely from the corresponding far-field diffraction data. The presented results demonstrate how PtychoNN can effectively be used on experimental data, being able to generate high quality reconstructions of a sample up to hundreds of times faster than state-of-the-art ptychography reconstruction solutions once trained. By surpassing the typical constraints of iterative model-based methods, we can significantly relax the data acquisition sampling conditions and produce equally satisfactory reconstructions. Besides drastically accelerating acquisition and analysis, this capability can enable new imaging scenarios that were not possible before, in cases of dose sensitive, dynamic and extremely voluminous samples.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Screening of Therapeutic Agents for COVID-19 using Machine Learning and Ensemble Docking Simulations

The world has witnessed unprecedented human and economic loss from the COVID-19 disease, caused by the novel coronavirus SARS-CoV-2. Extensive research is being conducted across the globe to identify therapeutic agents against the SARS-CoV-2. Here, we use a powerful and efficient computational strategy by combining machine learning (ML) based models and high-fidelity ensemble docking simulations to enable rapid screening of possible therapeutic molecules (or ligands). Our screening is based on the binding affinity to either the isolated SARS-CoV-2 S-protein at its host receptor region or to the Sprotein-human ACE2 interface complex, thereby potentially limiting and/or disrupting the host-virus interactions. We first apply our screening strategy to two drug datasets (CureFFI and DrugCentral) to identify hundreds of ligands that bind strongly to the aforementioned two systems. Candidate ligands were then validated by all atom docking simulations. The validated ML models were subsequently used to screen a large bio-molecule dataset (with nearly a million entries) to provide a rank-ordered list of ~19,000 potentially useful compounds for further validation. Overall, this work not only expands our knowledge of small-molecule treatment against COVID-19, but also provides an efficient pathway to perform high-throughput computational drug screening by combining quick ML surrogate models with expensive high-fidelity simulations, for accelerating the therapeutic cure of diseases.

0 citations0 reviewsNo code linkedOpen access
preprint2019arXiv

A coarse-grained deep neural network model for liquid water

We introduce a coarse-grained deep neural network model (CG-DNN) for liquid water that utilizes 50 rotational and translational invariant coordinates, and is trained exclusively against energies of ~30,000 bulk water configurations. Our CG-DNN potential accurately predicts both the energies and molecular forces of water; within 0.9 meV/molecule and 54 meV/angstrom of a reference (coarse-grained bond-order potential) model. The CG-DNN water model also provides good prediction of several structural, thermodynamic, and temperature dependent properties of liquid water, with values close to that obtained from the reference model. More importantly, CG-DNN captures the well-known density anomaly of liquid water observed in experiments. Our work lays the groundwork for a scheme where existing empirical water models can be utilized to develop fully flexible neural network framework that can subsequently be trained against sparse data from high-fidelity albeit expensive beyond-DFT calculations.

0 citations0 reviewsNo code linkedOpen access