Henry Chan

Sukriti Manna, Henry Chan, Subramanian K. R. S. Sankaranarayanan

Multiphysics simulation frameworks such as MOOSE provide rigorous engines for phase-field materials modeling, yet adoption is constrained by the expertise required to construct valid input files, coordinate parameter sweeps, diagnose failures, and extract quantitative results. We introduce AutoMOOSE, an open-source agentic framework that orchestrates the full simulation lifecycle from a single natural-language prompt. AutoMOOSE deploys a five-agent pipeline in which the Input Writer coordinates six sub-agents and the Reviewer autonomously corrects runtime failures without user intervention. A modular plugin architecture enables new phase-field formulations without modifying the core framework, and a Model Context Protocol (MCP) server exposes the workflow as ten structured tools for interoperability with any MCP-compatible client. Validated on a four-temperature copper grain growth benchmark, AutoMOOSE generates MOOSE input files with 6 of 12 structural blocks matching a human expert reference exactly and 4 functionally equivalent, executes all runs in parallel with a 1.8x speedup, and performs an end-to-end physical consistency check spanning intent, finite-element execution, and Arrhenius kinetics with no human verification. Grain coarsening kinetics are recovered with R^2 = 0.90-0.95 at T >= 600 K; the recovered activation energy Q_fit = 0.296 eV is consistent with a human-written reference (Q_fit = 0.267 eV) under identical parameters. Three runtime failure classes were diagnosed and resolved autonomously within a single correction cycle, and every run produces a provenance record satisfying FAIR data principles. These results show that the gap between knowing the physics and executing a validated simulation campaign can be bridged by a lightweight multi-agent orchestration layer, providing a pathway toward AI-driven materials discovery and self-driving laboratories.

Dipayan Sanpui, Anirban Chandra, Henry Chan et al.

We present a probabilistic framework to accurately estimate dimensions of additively manufactured components. Using a dataset of 405 parts from nine production runs involving two machines, three polymer materials, and two-part configurations, we examine five key design features. To capture both design information and manufacturing variability, we employ models integrating continuous and categorical factors. For predicting Difference from Target (DFT) values, we test deterministic and probabilistic machine learning methods. Deterministic models, trained on 80% of the dataset, provide precise point estimates, with Support Vector Regression (SVR) achieving accuracy close to process repeatability. To address systematic deviations, we adopt Gaussian Process Regression (GPR) and Bayesian Neural Networks (BNNs). GPR delivers strong predictive performance and interpretability, while BNNs capture both aleatoric and epistemic uncertainties. We investigate two BNN approaches: one balancing accuracy and uncertainty capture, and another offering richer uncertainty decomposition but with lower dimensional accuracy. Our results underscore the importance of quantifying epistemic uncertainty for robust decision-making, risk assessment, and model improvement. We discuss trade-offs between GPR and BNNs in terms of predictive power, interpretability, and computational efficiency, noting that model choice depends on analytical needs. By combining deterministic precision with probabilistic uncertainty quantification, our study provides a rigorous foundation for uncertainty-aware predictive modeling in AM. This approach not only enhances dimensional accuracy but also supports reliable, risk-informed design strategies, thereby advancing data-driven manufacturing methodologies.

Yahao Dai, Henry Chan, Aikaterini Vriza et al.

AI-powered autonomous experimentation (AI/AE) can accelerate materials discovery but its effectiveness for electronic materials is hindered by data scarcity from lengthy and complex design-fabricate-test-analyze cycles. Unlike experienced human scientists, even advanced AI algorithms in AI/AE lack the adaptability to make informative real-time decisions with limited datasets. Here, we address this challenge by developing and implementing an AI decision interface on our AI/AE system. The central element of the interface is an AI advisor that performs real-time progress monitoring, data analysis, and interactive human-AI collaboration for actively adapting to experiments in different stages and types. We applied this platform to an emerging type of electronic materials-mixed ion-electron conducting polymers (MIECPs) -- to engineer and study the relationships between multiscale morphology and properties. Using organic electrochemical transistors (OECT) as the testing-bed device for evaluating the mixed-conducting figure-of-merit -- the product of charge-carrier mobility and the volumetric capacitance (μC*), our adaptive AI/AE platform achieved a 150% increase in μC* compared to the commonly used spin-coating method, reaching 1,275 F cm-1 V-1 s-1 in just 64 autonomous experimental trials. A study of 10 statistically selected samples identifies two key structural factors for achieving higher volumetric capacitance: larger crystalline lamellar spacing and higher specific surface area, while also uncovering a new polymer polymorph in this material.

Yudong Yao, Henry Chan, Subramanian Sankaranarayanan et al.

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.

Henry Chan, Youssef S. G. Nashed, Saugat Kandel et al.

Phase retrieval, the problem of recovering lost phase information from measured intensity alone, is an inverse problem that is widely faced in various imaging modalities ranging from astronomy to nanoscale imaging. The current process of phase recovery is iterative in nature. As a result, the image formation is time-consuming and computationally expensive, precluding real-time imaging. Here, we use 3D nanoscale X-ray imaging as a representative example to develop a deep learning model to address this phase retrieval problem. We introduce 3D-CDI-NN, a deep convolutional neural network and differential programming framework trained to predict 3D structure and strain solely from input 3D X-ray coherent scattering data. Our networks are designed to be "physics-aware" in multiple aspects; in that the physics of x-ray scattering process is explicitly enforced in the training of the network, and the training data are drawn from atomistic simulations that are representative of the physics of the material. We further refine the neural network prediction through a physics-based optimization procedure to enable maximum accuracy at lowest computational cost. 3D-CDI-NN can invert a 3D coherent diffraction pattern to real-space structure and strain hundreds of times faster than traditional iterative phase retrieval methods, with negligible loss in accuracy. Our integrated machine learning and differential programming solution to the phase retrieval problem is broadly applicable across inverse problems in other application areas.

Yunpeng Li, Ivan Kiskin, Davide Zilli et al.

Environmental acoustic sensing involves the retrieval and processing of audio signals to better understand our surroundings. While large-scale acoustic data make manual analysis infeasible, they provide a suitable playground for machine learning approaches. Most existing machine learning techniques developed for environmental acoustic sensing do not provide flexible control of the trade-off between the false positive rate and the false negative rate. This paper presents a cost-sensitive classification paradigm, in which the hyper-parameters of classifiers and the structure of variational autoencoders are selected in a principled Neyman-Pearson framework. We examine the performance of the proposed approach using a dataset from the HumBug project which aims to detect the presence of mosquitoes using sound collected by simple embedded devices.

Yunpeng Li, Davide Zilli, Henry Chan et al.

Mosquitoes are a major vector for malaria, causing hundreds of thousands of deaths in the developing world each year. Not only is the prevention of mosquito bites of paramount importance to the reduction of malaria transmission cases, but understanding in more forensic detail the interplay between malaria, mosquito vectors, vegetation, standing water and human populations is crucial to the deployment of more effective interventions. Typically the presence and detection of malaria-vectoring mosquitoes is only quantified by hand-operated insect traps or signified by the diagnosis of malaria. If we are to gather timely, large-scale data to improve this situation, we need to automate the process of mosquito detection and classification as much as possible. In this paper, we present a candidate mobile sensing system that acts as both a portable early warning device and an automatic acoustic data acquisition pipeline to help fuel scientific inquiry and policy. The machine learning algorithm that powers the mobile system achieves excellent off-line multi-species detection performance while remaining computationally efficient. Further, we have conducted preliminary live mosquito detection tests using low-cost mobile phones and achieved promising results. The deployment of this system for field usage in Southeast Asia and Africa is planned in the near future. In order to accelerate processing of field recordings and labelling of collected data, we employ a citizen science platform in conjunction with automated methods, the former implemented using the Zooniverse platform, allowing crowdsourcing on a grand scale.