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Researcher profile

Rishikesh Magar

Rishikesh Magar contributes to research discovery and scholarly infrastructure.

ResearcherAffiliation not importedOpen to collaborate
Machine Learningcond-mat.mtrl-sciArtificial IntelligenceBiomoleculesComputer Visioneess.IVeess.SPphysics.chem-ph

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Published work

6 published item(s)

preprint2026arXiv

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

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.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Crystal Twins: Self-supervised Learning for Crystalline Material Property Prediction

Machine learning (ML) models have been widely successful in the prediction of material properties. However, large labeled datasets required for training accurate ML models are elusive and computationally expensive to generate. Recent advances in Self-Supervised Learning (SSL) frameworks capable of training ML models on unlabeled data have mitigated this problem and demonstrated superior performance in computer vision and natural language processing tasks. Drawing inspiration from the developments in SSL, we introduce Crystal Twins (CT): an SSL method for crystalline materials property prediction. Using a large unlabeled dataset, we pre-train a Graph Neural Network (GNN) by applying the redundancy reduction principle to the graph latent embeddings of augmented instances obtained from the same crystalline system. By sharing the pre-trained weights when fine-tuning the GNN for regression tasks, we significantly improve the performance for 7 challenging material property prediction benchmarks

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast

Deep learning has been a prevalence in computational chemistry and widely implemented in molecule property predictions. Recently, self-supervised learning (SSL), especially contrastive learning (CL), gathers growing attention for the potential to learn molecular representations that generalize to the gigantic chemical space. Unlike supervised learning, SSL can directly leverage large unlabeled data, which greatly reduces the effort to acquire molecular property labels through costly and time-consuming simulations or experiments. However, most molecular SSL methods borrow the insights from the machine learning community but neglect the unique cheminformatics (e.g., molecular fingerprints) and multi-level graphical structures (e.g., functional groups) of molecules. In this work, we propose iMolCLR: improvement of Molecular Contrastive Learning of Representations with graph neural networks (GNNs) in two aspects, (1) mitigating faulty negative contrastive instances via considering cheminformatics similarities between molecule pairs; (2) fragment-level contrasting between intra- and inter-molecule substructures decomposed from molecules. Experiments have shown that the proposed strategies significantly improve the performance of GNN models on various challenging molecular property predictions. In comparison to the previous CL framework, iMolCLR demonstrates an averaged 1.3% improvement of ROC-AUC on 7 classification benchmarks and an averaged 4.8% decrease of the error on 5 regression benchmarks. On most benchmarks, the generic GNN pre-trained by iMolCLR rivals or even surpasses supervised learning models with sophisticated architecture designs and engineered features. Further investigations demonstrate that representations learned through iMolCLR intrinsically embed scaffolds and functional groups that can reason molecule similarities.

0 citations0 reviewsNo code linkedOpen access
preprint2021arXiv

FaultNet: A Deep Convolutional Neural Network for bearing fault classification

The increased presence of advanced sensors on the production floors has led to the collection of datasets that can provide significant insights into machine health. An important and reliable indicator of machine health, vibration signal data can provide us a greater understanding of different faults occurring in mechanical systems. In this work, we analyze vibration signal data of mechanical systems with bearings by combining different signal processing methods and coupling them with machine learning techniques to classify different types of bearing faults. We also highlight the importance of using different signal processing methods and analyze their effect on accuracy for bearing fault detection. Apart from the traditional machine learning algorithms we also propose a convolutional neural network FaultNet which can effectively determine the type of bearing fault with a high degree of accuracy. The distinguishing factor of this work is the idea of channels proposed to extract more information from the signal, we have stacked the Mean and Median channels to raw signal to extract more useful features to classify the signals with greater accuracy.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Potential Neutralizing Antibodies Discovered for Novel Corona Virus Using Machine Learning

The fast and untraceable virus mutations take lives of thousands of people before the immune system can produce the inhibitory antibody. Recent outbreak of novel coronavirus infected and killed thousands of people in the world. Rapid methods in finding peptides or antibody sequences that can inhibit the viral epitopes of COVID-19 will save the life of thousands. In this paper, we devised a machine learning (ML) model to predict the possible inhibitory synthetic antibodies for Corona virus. We collected 1933 virus-antibody sequences and their clinical patient neutralization response and trained an ML model to predict the antibody response. Using graph featurization with variety of ML methods, we screened thousands of hypothetical antibody sequences and found 8 stable antibodies that potentially inhibit COVID-19. We combined bioinformatics, structural biology, and Molecular Dynamics (MD) simulations to verify the stability of the candidate antibodies that can inhibit the Corona virus.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

W-Net: Dense Semantic Segmentation of Subcutaneous Tissue in Ultrasound Images by Expanding U-Net to Incorporate Ultrasound RF Waveform Data

We present W-Net, a novel Convolution Neural Network (CNN) framework that employs raw ultrasound waveforms from each A-scan, typically referred to as ultrasound Radio Frequency (RF) data, in addition to the gray ultrasound image to semantically segment and label tissues. Unlike prior work, we seek to label every pixel in the image, without the use of a background class. To the best of our knowledge, this is also the first deep-learning or CNN approach for segmentation that analyses ultrasound raw RF data along with the gray image. International patent(s) pending [PCT/US20/37519]. We chose subcutaneous tissue (SubQ) segmentation as our initial clinical goal since it has diverse intermixed tissues, is challenging to segment, and is an underrepresented research area. SubQ potential applications include plastic surgery, adipose stem-cell harvesting, lymphatic monitoring, and possibly detection/treatment of certain types of tumors. A custom dataset consisting of hand-labeled images by an expert clinician and trainees are used for the experimentation, currently labeled into the following categories: skin, fat, fat fascia/stroma, muscle and muscle fascia. We compared our results with U-Net and Attention U-Net. Our novel \emph{W-Net}'s RF-Waveform input and architecture increased mIoU accuracy (averaged across all tissue classes) by 4.5\% and 4.9\% compared to regular U-Net and Attention U-Net, respectively. We present analysis as to why the Muscle fascia and Fat fascia/stroma are the most difficult tissues to label. Muscle fascia in particular, the most difficult anatomic class to recognize for both humans and AI algorithms, saw mIoU improvements of 13\% and 16\% from our W-Net vs U-Net and Attention U-Net respectively.

0 citations0 reviewsNo code linkedOpen access