Mrunali Manjrekar

Neural Spectral Prediction for Structure Elucidation with Tandem Mass Spectrometry

The paper introduces a deep learning model, ICEBERG, for structural elucidation using tandem mass spectrometry, achieving high accuracy in identifying molecular structures from complex mixtures.

Interpreting biochemical text with language models:a machine learning framework for reaction extraction and cheminformatic validation

This paper presents a framework using LLMs and cheminformatics to extract and validate enzymatic reactions from scientific text, showing accurate inference of incomplete reactions.

CryoJAM: Automating Protein Homolog Fitting in Medium Resolution Cryo-EM Density Maps

CryoJAM automates fitting homologous protein structures into medium-resolution cryo-EM density maps, reducing RMSE in most test cases.