Daniel T. Speckhard

Daniel T. Speckhard

Accurate knowledge of power grid topology is a prerequisite for effective state estimation and grid stability. While data-driven methods for topology reconstruction exist, the minimum requirements for measurement quality, specifically regarding quantization, precision, and sampling frequency, remain under-explored. This study investigates the data fidelity required to reconstruct distribution grid topologies using voltage magnitude measurements. Adopting an information-theoretic approach, we utilize the Chow-Liu algorithm to generate maximum spanning trees based on mutual information. Rather than proposing a new reconstruction algorithm, our primary contribution is a comprehensive sensitivity analysis of the measurement data itself. We systematically evaluate the impact of data bit-depth, significant digit truncation, time-window length, and different mutual information estimators on reconstruction accuracy. We validate this approach using IEEE test cases (via MATPOWER) and time-series data from GridLAB-D. Our results demonstrate that grid topology can be successfully recovered even with highly quantized 8-bit data or millivolt-level precision. However, performance degrades significantly when downsampling intervals exceed 20 minutes or when data availability is limited to short durations. These findings establish an optimistic theoretical lower bound, suggesting that costly high-precision instrumentation may not be strictly necessary for structural inference under ideal conditions. This rigorous baseline provides a foundation for future evaluations of noisy real world smart meter data and hybrid approaches that incorporate existing engineering priors.

Tim Bechtel, Daniel T. Speckhard, Jonathan Godwin et al.

Graph-based neural networks and, specifically, message-passing neural networks (MPNNs) have shown great potential in predicting physical properties of solids. In this work, we train an MPNN to first classify materials through density functional theory data from the AFLOW database as being metallic or semiconducting/insulating. We then perform a neural-architecture search to explore the model architecture and hyperparameter space of MPNNs to predict the band gaps of the materials identified as non-metals. The parameters in the search include the number of message-passing steps, latent size, and activation-function, among others. The top-performing models from the search are pooled into an ensemble that significantly outperforms existing models from the literature. Uncertainty quantification is evaluated with Monte-Carlo Dropout and ensembling, with the ensemble method proving superior. The domain of applicability of the ensemble model is analyzed with respect to the crystal systems, the inclusion of a Hubbard parameter in the density functional calculations, and the atomic species building up the materials.

Aritra Roy, Kevin Shen, Andrew MacBride et al.

Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort to identify emerging patterns in how these systems can be used across the scientific research lifecycle. We organize the projects into two complementary categories: Knowledge Infrastructure, systems that structure, retrieve, synthesize, and validate scientific information; and Action Systems, systems that execute, coordinate, or automate scientific work across computational and experimental environments. The submissions reveal a shift from single-purpose LLM tools toward integrated, multi-agent workflows that combine retrieval, reasoning, tool use, and domain-specific validation. Prominent themes include retrieval-augmented generation as grounding infrastructure, persistent structured knowledge representations, multimodal and multilingual scientific inputs, and early progress toward laboratory-integrated closed-loop systems. Together, these results suggest that LLMs are evolving from general-purpose assistants into composable infrastructure for scientific reasoning and action. This work provides a community snapshot of that transition and a practical taxonomy for understanding emerging LLM-enabled workflows in materials science and chemistry.

Daniel T. Speckhard, Tim Bechtel, Luca M. Ghiringhelli et al.

Big data has ushered in a new wave of predictive power using machine learning models. In this work, we assess what {\it big} means in the context of typical materials-science machine-learning problems. This concerns not only data volume, but also data quality and veracity as much as infrastructure issues. With selected examples, we ask (i) how models generalize to similar datasets, (ii) how high-quality datasets can be gathered from heterogenous sources, (iii) how the feature set and complexity of a model can affect expressivity, and (iv) what infrastructure requirements are needed to create larger datasets and train models on them. In sum, we find that big data present unique challenges along very different aspects that should serve to motivate further work.

Daniel T. Speckhard, Tim Bechtel, Sebastian Kehl et al.

Graph neural networks (GNN) have shown promising results for several domains such as materials science, chemistry, and the social sciences. GNN models often contain millions of parameters, and like other neural network (NN) models, are often fed only a fraction of the graphs that make up the training dataset in batches to update model parameters. The effect of batching algorithms on training time and model performance has been thoroughly explored for NNs but not yet for GNNs. We analyze two different batching algorithms for graph based models, namely static and dynamic batching for two datasets, the QM9 dataset of small molecules and the AFLOW materials database. Our experiments show that changing the batching algorithm can provide up to a 2.7x speedup, but the fastest algorithm depends on the data, model, batch size, hardware, and number of training steps run. Experiments show that for a select number of combinations of batch size, dataset, and model, significant differences in model learning metrics are observed between static and dynamic batching algorithms.

Daniel T. Speckhard, Karolis Misiunas, Sagi Perel et al.

Mobile and edge computing devices for always-on classification tasks require energy-efficient neural network architectures. In this paper we present several changes to neural architecture searches (NAS) that improve the chance of success in practical situations. Our search simultaneously optimizes for network accuracy, energy efficiency and memory usage. We benchmark the performance of our search on real hardware, but since running thousands of tests with real hardware is difficult we use a random forest model to roughly predict the energy usage of a candidate network. We present a search strategy that uses both Bayesian and regularized evolutionary search with particle swarms, and employs early-stopping to reduce the computational burden. Our search, evaluated on a sound-event classification dataset based upon AudioSet, results in an order of magnitude less energy per inference and a much smaller memory footprint than our baseline MobileNetV1/V2 implementations while slightly improving task accuracy. We also demonstrate how combining a 2D spectrogram with a convolution with many filters causes a computational bottleneck for audio classification and that alternative approaches reduce the computational burden but sacrifice task accuracy.