Darian Smalley

h-index50
2papers

2 Papers

33.1MTRL-SCIMay 4
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

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.

MTRL-SCIDec 8, 2023
Detecting Atomic Scale Surface Defects in STM of TMDs with Ensemble Deep Learning

Darian Smalley, Stephanie D. Lough, Luke Holtzman et al.

Atomic-scale defect detection is shown in scanning tunneling microscopy images of single crystal WSe2 using an ensemble of U-Net-like convolutional neural networks. Standard deep learning test metrics indicated good detection performance with an average F1 score of 0.66 and demonstrated ensemble generalization to C-AFM images of WSe2 and STM images of MoSe2. Defect coordinates were automatically extracted from defect detections maps showing that STM image analysis enhanced by machine learning can be used to dramatically increase sample characterization throughput.