Alankar Alankar

Meghraj Prajapat, Alankar Alankar

Electron back-scatter diffraction (EBSD) has traditionally relied upon methods such as the Hough transform and dictionary Indexing to interpret diffraction patterns and extract crystallographic orientation. However, these methods encounter significant limitations, particularly when operating at high scanning speeds, where the exposure time per pattern is decreased beyond the operating sensitivity of CCD camera. Hence the signal to noise ratio decreases for the observed pattern which makes the pattern noisy, leading to reduced indexing accuracy. This research work aims to develop generative machine learning models for the post-processing or on-the-fly processing of Kikuchi patterns which are capable of restoring noisy EBSD patterns obtained at high scan speeds. These restored patterns can be used for the determination of crystal orientations to provide reliable indexing results. We compare the performance of such generative models in enhancing the quality of patterns captured at short exposure times (high scan speeds). An interesting observation is that the methodology is not data-hungry as typical machine learning methods.

Kanad Sen, Saksham Gupta, Abhishek Raj et al.

Machine learning-driven methods for property prediction have been of deep interest. However, much work remains to be done to improve the generalization ability, accuracy, and inference time for critical applications. The traditional machine learning models predict properties based on the features extracted from the molecules, which are often not easily available. In this work, a novel Deep Learning method, the Edge Conditioned Residual Graph Neural Network (ECRGNN), has been applied, allowing us to predict properties directly only the Graph-based structures of the molecules. SMILES (Simplified Molecular Input Line Entry System) representation of the molecules has been used in the present study as input data format, which has been further converted into a graph database, which constitutes the training data. This manuscript highlights a detailed description of the novel GRU-based methodology, ECRGNN, to map the inputs that have been used. Emphasis is placed on highlighting both the regressive property and the classification efficacy of the same. A detailed description of the Variational Autoencoder (VAE) and the end-to-end learning method used for multi-class multi-label property prediction has been provided as well. The results have been compared with standard benchmark datasets as well as some newly developed datasets. All performance metrics that have been used have been clearly defined, and their reason for choice.

Siddharth Verma, Alankar Alankar

High-energy materials (HEMs) are critical for propulsion and defense domains, yet their discovery remains constrained by experimental data and restricted access to testing facilities. This work presents a novel approach toward high-energy molecules by combining Long Short-Term Memory (LSTM) networks for molecular generation and Attentive Graph Neural Networks (GNN) for property predictions. We propose a transformative embedding space construction strategy that integrates fixed SHA-256 embeddings with partially trainable representations. Unlike conventional regularization techniques, this changes the representational basis itself, reshaping the molecular input space before learning begins. Without recourse to pretraining, the generator achieves 67.5% validity and 37.5% novelty. The generated library exhibits a mean Tanimoto coefficient of 0.214 relative to training set signifying the ability of framework to generate a diverse chemical space. We identified 37 new super explosives higher than 9 km/s predicted detonation velocity.