Conveners
Parallel Session C: AI-Enhanced Materials Design, Simulation, and Discovery
- Vojtech Vlcek (University of Santa Barbara)
The Materials Genome Initiative (MGI) has heralded a sea change in the philosophy of materials design. In an increasing number of applications, the successful deployment of novel materials has benefited from the use of computational, experimental and informatics methodologies. Here, we describe the role played by computational and experimental data generation, capture and management, polymer...
Reduction of defects such as cracking, porosity, lack of fusion, distortion, and surface roughness and control of grain structure and phase formation are needed to improve part quality, reduce cost, and increase the market penetration of 3D printed or additively manufactured components. Reduction in defects and control of microstructure cannot be done by time-consuming and expensive...
Silver iodide is extensively studied for its ionic conductivity, in addition to its thermally-driven polymorphism into several phases including wurtzite, zincblende, rocksalt, and body-centered cubic [1,2]. The exact mechanisms and driving forces behind these transformations, however, are not well understood. Recently, molecular dynamics simulations (MD) informed by machine-learned interatomic...
The application of large language models (LLMs) in scientific domains, particularly materials discovery, remains underexplored compared to general natural language tasks. This study presents a systematic fine-tuning of the DeepSeek-R1 model using Unsloth’s memory-efficient framework and domain-specific supervised instruction techniques. Three publicly available...
