Sarthak Kapoor

Sarthak Kapoor, Harsh Vardhan, Umesh Timalsina et al.

High fidelity design evaluation processes such as Computational Fluid Dynamics and Finite Element Analysis are often replaced with data driven surrogates to reduce computational cost in engineering design optimization. However, building accurate surrogate models still requires a large number of expensive simulations. To address this challenge, we introduce epsilon HQS, a scalable active learning strategy that leverages a student teacher framework to train deep neural networks efficiently. Unlike Bayesian AL methods, which are computationally demanding with DNNs, epsilon HQS selectively queries informative samples to reduce labeling cost. Applied to CFD, FEA, and propeller design tasks, our method achieves higher accuracy under fixed labeling cost budgets.

Sarthak Kapoor, Jaber Rezaei Mianroodi, Mohammad Khorrami et al.

The purpose of this work is the systematic comparison of the application of two artificial neural networks (ANNs) to the surrogate modeling of the stress field in materially heterogeneous periodic polycrystalline microstructures. The first ANN is a UNet-based convolutional neural network (CNN) for periodic data, and the second is based on Fourier neural operators (FNO). Both of these were trained, validated, and tested with results from the numerical solution of the boundary-value problem (BVP) for quasi-static mechanical equilibrium in periodic grain microstructures with square domains. More specifically, these ANNs were trained to correlate the spatial distribution of material properties with the equilibrium stress field under uniaxial tensile loading. The resulting trained ANNs (tANNs) calculate the stress field for a given microstructure on the order of 1000 (UNet) to 2500 (FNO) times faster than the numerical solution of the corresponding BVP. For microstructures in the test dataset, the FNO-based tANN, or simply FNO, is more accurate than its UNet-based counterpart; the normalized mean absolute error of different stress components for the former is 0.25-0.40% as compared to 1.41-2.15% for the latter. Errors in FNO are restricted to grain boundary regions, whereas the error in U-Net also comes from within the grain. In comparison to U-Net, errors in FNO are more robust to large variations in spatial resolution as well as small variations in grain density. On other hand, errors in U-Net are robust to variations in boundary box aspect ratio, whereas errors in FNO increase as the domain becomes rectangular. Both tANNs are however unable to reproduce strong stress gradients, especially around regions of stress concentration.

Yoel Zimmermann, Adib Bazgir, Zartashia Afzal et al.

Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resulting in 34 team submissions. The submissions spanned seven key application areas and demonstrated the diverse utility of LLMs for applications in (1) molecular and material property prediction; (2) molecular and material design; (3) automation and novel interfaces; (4) scientific communication and education; (5) research data management and automation; (6) hypothesis generation and evaluation; and (7) knowledge extraction and reasoning from scientific literature. Each team submission is presented in a summary table with links to the code and as brief papers in the appendix. Beyond team results, we discuss the hackathon event and its hybrid format, which included physical hubs in Toronto, Montreal, San Francisco, Berlin, Lausanne, and Tokyo, alongside a global online hub to enable local and virtual collaboration. Overall, the event highlighted significant improvements in LLM capabilities since the previous year's hackathon, suggesting continued expansion of LLMs for applications in materials science and chemistry research. These outcomes demonstrate the dual utility of LLMs as both multipurpose models for diverse machine learning tasks and platforms for rapid prototyping custom applications in scientific research.

Sumit Kumar, Sarthak Kapoor, Harsh Vardhan et al.

Large Language Models (LLMs) are revolutionizing industries by enhancing efficiency, scalability, and innovation. This paper investigates the potential of LLMs in automating Computer-Aided Design (CAD) workflows, by integrating FreeCAD with LLM as CAD design tool. Traditional CAD processes are often complex and require specialized sketching skills, posing challenges for rapid prototyping and generative design. We propose a framework where LLMs generate initial CAD scripts from natural language descriptions, which are then executed and refined iteratively based on error feedback. Through a series of experiments with increasing complexity, we assess the effectiveness of this approach. Our findings reveal that LLMs perform well for simple to moderately complex designs but struggle with highly constrained models, necessitating multiple refinements. The study highlights the need for improved memory retrieval, adaptive prompt engineering, and hybrid AI techniques to enhance script robustness. Future directions include integrating cloud-based execution and exploring advanced LLM capabilities to further streamline CAD automation. This work underscores the transformative potential of LLMs in design workflows while identifying critical areas for future development.