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ACS Applied Materials & Interfaces|April 17, 2019
Multifidelity Information Fusion with Machine Learning: A Case Study of Dopant Formation Energies in HafniaRohit Batra, Ghanshyam Pilania, Blas P Uberuaga, et al.
The Journal of Physical Chemistry Letters|August 12, 2015
Why Pt Survives but Pd Suffers From SOx Poisoning?Hom N Sharma, Vinit Sharma, Ashish B Mhadeshwar, et al.
Advanced Science (Weinheim, Baden-Wurttemberg, Germany)|November 17, 2025
Machine Learning for Green Solvents: Assessment, Selection and SubstitutionRohan Datta, Janhavi Nistane, Abhishek Sose, et al.
Physical Chemistry Chemical Physics : PCCP|October 31, 2022
Solvent selection for polymers enabled by generalized chemical fingerprinting and machine learningJoseph Kern, Shruti Venkatram, Manali Banerjee, et al.
The Journal of Physical Chemistry. B|January 27, 2026
AI-Assisted Physics-Informed Predictions of Degradation Behavior of Polymeric Anion Exchange MembranesWilliam Schertzer, Mohammed Al Otmi, Janani Sampath, et al.
The Journal of Physical Chemistry. B|June 17, 2020
Predicting Crystallization Tendency of Polymers Using Multifidelity Information Fusion and Machine LearningShruti Venkatram, Rohit Batra, Lihua Chen, et al.
ACS Applied Materials & Interfaces|February 17, 2024
Informatics-Driven Design of Superhard B-C-O CompoundsMadhubanti Mukherjee, Harikrishna Sahu, Mark D Losego, et al.
Journal of Chemical Theory and Computation|March 4, 2022
Polymer Structure Predictor (PSP): A Python Toolkit for Predicting Atomic-Level Structural Models for a Range of Polymer GeometriesHarikrishna Sahu, Kuan-Hsuan Shen, Joseph H Montoya, et al.
Scientific Reports|February 16, 2016
Machine Learning Strategy for Accelerated Design of Polymer DielectricsArun Mannodi-Kanakkithodi, Ghanshyam Pilania, Tran Doan Huan, et al.
The Journal of Physical Chemistry Letters|January 13, 2025
Elucidating Photochemical Conversion Mechanism of PDMS to Silica under Deep UV Light and OzoneHarikrishna Sahu, Mingzhe Li, Madhubanti Mukherjee, et al.
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