Khalid El-Awady

Koushik Rameshbabu, Jing Luo, Ali Shargh et al.

Scientific data are widely dispersed across research articles and are often reported inconsistently across text, tables, and figures, making manual data extraction and aggregation slow and error-prone. We present a prompt-driven, hierarchical workflow that uses a large language model (LLM) to automatically extract and reconstruct structured, shot-level shock-physics experimental records by integrating information distributed across text, tables, figures, and physics-based derivations from full-text published research articles, using alloy spall strength as a representative case study. The pipeline targeted 37 experimentally relevant fields per shot and applied a three-level priority strategy: (T1) direct extraction from text/tables, (T2) physics-based derivation using verified governing relations, and (T3) digitization from figures when necessary. Extracted values were normalized to canonical units, tagged by priority for traceability, and validated with physics-based consistency and plausibility checks. Evaluated on a benchmark of 30 published research articles comprising 11,967 evaluated data points, the workflow achieved high overall accuracy, with priority-wise accuracies of 94.93% (T1), 92.04% (T2), and 83.49% (T3), and an overall weighted accuracy of 94.69%. Cross-model testing further indicated strong agreement for text/table and equation-derived fields, with lower agreement for figure-based extraction. Implementation through an API interface demonstrated the scalability of the approach, achieving consistent extraction performance and, in a subset of test cases, matching or exceeding chat-based accuracy. This workflow demonstrates a practical approach for converting unstructured technical literature into traceable, analysis-ready datasets without task-specific fine-tuning, enabling scalable database construction in materials science.

Khalid El-Awady

This paper presents a data-driven framework for modeling plastic deformation in crystalline metals through acoustic emission (AE) analysis. Building on experimental data from compressive loading of nickel micropillars, the study introduces a wavelet-based method using Morlet transforms to detect AE events across distinct frequency bands, enabling identification of both large and previously overlooked small-scale events. The detected events are validated against stress-drop dynamics, demonstrating strong physical consistency and revealing a relationship between AE energy release and strain evolution, including the onset of increased strain rate following major events. Leveraging labeled datasets of events and non-events, the work applies machine learning techniques, showing that engineered time and frequency domain features significantly outperform raw signal classifiers, and identifies key discriminative features such as RMS amplitude, zero crossing rate, and spectral centroid. Finally, clustering analysis uncovers four distinct AE event archetypes corresponding to different deformation mechanisms, highlighting the potential for transitioning from retrospective analysis to predictive modeling of material behavior using acoustic signals.

Khalid El-Awady

We investigate the construction of generative models capable of encoding physical constraints that can be hard to express explicitly. For the problem of inverse material design, where one seeks to design a material with a prescribed set of properties, a significant challenge is ensuring synthetic viability of a proposed new material. We encode an implicit dataset relationships, namely that certain materials can be decomposed into other ones in the dataset, and present a VAE model capable of preserving this property in the latent space and generating new samples with the same. This is particularly useful in sequential inverse material design, an emergent research area that seeks to design a material with specific properties by sequentially adding (or removing) elements using policies trained through deep reinforcement learning.

Romain Lacombe, Lucas Hendren, Khalid El-Awady

A central challenge of the clean energy transition is the development of catalysts for low-emissions technologies. Recent advances in Machine Learning for quantum chemistry drastically accelerate the computation of catalytic activity descriptors such as adsorption energies. Here we introduce AdsorbRL, a Deep Reinforcement Learning agent aiming to identify potential catalysts given a multi-objective binding energy target, trained using offline learning on the Open Catalyst 2020 and Materials Project data sets. We experiment with Deep Q-Network agents to traverse the space of all ~160,000 possible unary, binary and ternary compounds of 55 chemical elements, with very sparse rewards based on adsorption energy known for only between 2,000 and 3,000 catalysts per adsorbate. To constrain the actions space, we introduce Random Edge Traversal and train a single-objective DQN agent on the known states subgraph, which we find strengthens target binding energy by an average of 4.1 eV. We extend this approach to multi-objective, goal-conditioned learning, and train a DQN agent to identify materials with the highest (respectively lowest) adsorption energies for multiple simultaneous target adsorbates. We experiment with Objective Sub-Sampling, a novel training scheme aimed at encouraging exploration in the multi-objective setup, and demonstrate simultaneous adsorption energy improvement across all target adsorbates, by an average of 0.8 eV. Overall, our results suggest strong potential for Deep Reinforcement Learning applied to the inverse catalysts design problem.

Khalid El-Awady

We demonstrate the use of Adaptive Stress Testing to detect and address potential vulnerabilities in a financial environment. We develop a simplified model for credit card fraud detection that utilizes a linear regression classifier based on historical payment transaction data coupled with business rules. We then apply the reinforcement learning model known as Adaptive Stress Testing to train an agent, that can be thought of as a potential fraudster, to find the most likely path to system failure -- successfully defrauding the system. We show the connection between this most likely failure path and the limits of the classifier and discuss how the fraud detection system's business rules can be further augmented to mitigate these failure modes.