Publications

S. Mannan, Carmelo Gonzales, Vaibhav Bihani, Kin Long Kelvin Lee, Nitya Nand Gosvami, Santiago Miret, NM Anoop Krishnan, "UniFFBench: Evaluating Universal Interatomic Potentials for Molecular Dynamics of Real-World Minerals,” Nature Computational Science, Accepted doi:10.48550/arXiv.2508.05762
S. Mannan, Rohit Batra, Rocio Mercado, Rupert Myers, Lothar Wonderaczek, NM Anoop Krishnan, "Sustainable Materials Discovery in the Era of Artificial Intelligence,” Nature Sustainability, Under Review doi:10.48550/arXiv.2601.21527
S. Mannan ,V. Bihani, U Tiwari, Tao Du, Zhimin Chen, Santiago Miret, Matthieu Micoulaut, Morten M Smedskjaer, Sayan Ranu, N M Anoop Krishnan, EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations,” Digital Discovery, Under Review doi:10.1039/D4DD00027G
S. Mannan ,V Bihani, N. M. A. Krishnan, John C. Mauro, “Navigating Energy Landscapes for Materials Discovery: Integrating Modeling, Simulation, and Machine Learning,” Mega Materials Genome doi: 10.1002/mgea.25
S. Mannan , Mohd Zaki, Suresh Bishnoi, Daniel R Cassar, Jeanini Jiusti, Julio Cesar Ferreira Faria, Johan FS Christensen, Nitya Nand Gosvami, Morten M Smedskjaer“,Glass hardness: Predicting composition and load effects via symbolic reasoning-informed machine learning,” Acta Materialia, vol. 255, p. 119046, Aug. 2023 doi: 10.1016/j.actamat.2023.119046
S. Sahoo, S. Mannan, U Tiwari, Z Ye, N. M. A. Krishnan, and NN Gosvami,"Atomistic insights into scratch- induced structural evolution of silica glass,” Acta Materialia, Oct. 2023 doi:10.1016/j.actamat.2024.120459
S. Sahoo, Z Khan, S. Mannan, N. M. A. Krishnan, and NN Gosvami,"Graphene Mitigates Nanoscale Tribochemical Wear of Silica Glass in Water,” Small, doi: 10.1002/smll.202410040
I. Mandal, S. Mannan, L. Wondraczek, N. N. Gosvami, A. R. Allu, and N. M. A. Krishnan, “Machine Learning-Assisted Design of Na-Ion-Conducting Glasses,” J. Phys. Chem. C, Jul. 2023doi: 10.1021/acs.jpcc.3c01834
S. Singla, S. Mannan, M. Zaki, and N. M. A. Krishnan, “Accelerated design of chalcogenide glasses through interpretable machine learning for composition–property relationships,” Journal of Physics: Materials, vol. 6, no. 2, p. 024003, Apr. 2023doi: 10.1088/2515-7639/acc6f2
S. Sahoo, Z Khan, S. Mannan, U Tiwari, Z Ye, N. M. A. Krishnan, and NN Gosvami,"Superlubricity and Stress-Shielding of Graphene Enables Ultra Scratch-Resistant Glasses,” Journal of American Chemical Society, Oct. 2023 doi: 10.1021/acsami.3c09653
N Alampara, M Ríos-García, C Gupta, Sajid Mannan, S Miret, NMA Krishnan “Task Alignment Outweighs Framework Choice in Scientific LLM Agents” AI for Accelerated Materials Design-NeurIPS 2025, doi: openreview.net/forum?id=7cbwuA5k0T

Conferences

Shaping 9 Summer School: Participated in Shaping 9 summer school on Glass Ceramic organized by European Ceramic Society -ECeRS (Warsaw, Poland) 2024
Poster Presentation: Physics-Informed Machine Learning for Na-Ion Conductivity and Activation Energy Sajid Mannan, Indrajeet Mandal, Nitya Nand Gosvami, N M Anoop Krishnan,Glass and optical materials division-GOMD (Las Vegas, USA) 2024
Oral Presentation: Machine Learning Approach for Predicting and Interpreting Dissolution of Glasses Sajid Mannan, Nitya Nand Gosvami, N. M. Anoop Krishnan,Glass and optical materials division-GOMD (Las Vegas, USA) 2024
Poster Presentation: Deciphering Glass Conductivity: A Machine Learning Perspective for Prediction and Interpretation Sajid Mannan, Indrajeet Mandal, Nitya Nand Gosvami, N M Anoop Krishnan,International Commission on Glass-ICG (Barcelona, Spain), 2024
Poster Presentation: EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields For Atomistic Simulations Sajid Mannan, Vaibhav Bihani,Utkarsh Pratiush,Tao Du,Zhimin Chen,Santiago Miret,Matthieu Micoulaut,Morten M Smedskjaer,Sayan Ranu,N M Anoop Krishnan PMRF Symposium (Indore India), 2024
Poster Presentation: Learning Indentation Size Effect Via Symbolic Reasoning Informed Machine LearningSajid Mannan, Nitya Nand Gosvami, N M Anoop Krishnan,7th International Indentation Workshop (Hyderabad, India), 2023
Oral Presentation: Machine Learning for Predicting Boron Coordination: Integrating Physical and Chemical Descriptors Sajid Mannan, Nitya Nand Gosvami, N. M. Anoop Krishnan,School on Glass in Nuclear Extremes (BRNS, Bombay), 2023
Poster Presentation: Leveraging Machine Learning to Predict Nepheline Crystallization in High-Level Waste Glasses Sajid MannanVedant Badoni, Nedgine Joseph, Sajid Mannan, N M Anoop Krishnan, Ashutosh Goel,Materials Science & Technology (Ohio, USA), 2023
Oral Presentation: Physics-Informed Machine Learning Prediction of the Composition and Load Dependence of Glass Hardness, Sajid Mannan, Daniel R. Cassar, Mohd Zaki, Suresh Bishnoi, Johan F. S. Christensen, Nitya Nand Gosvami, Morten M. Smedskjaer, Edgar Dutra Zanotto, N. M. Anoop Krishnan, Materials Research Society (California, USA), 2023
Oral Presentation: Learning the indentation size effect in hardness of glasses through symbolic reasoning-informed machine learning, Sajid Mannan, Mohd Zaki, Suresh Bishnoi, Daniel R. Cassar, Johan F. S. Christensen, Nitya Nand Gosvami, Morten M. Smedskjaer, Edgar Dutra Zanotto, N. M. Anoop Krishnan, Glass and optical materials division (New Orleans, USA) 2023
Oral Presentation: Composition-property relationships of chalcogenide glasses using interpretable machine learning, Sajid Mannan, Sayam Singla, Mohd Zaki, and N M Anoop Krishnan, Glass and optical materials division (New Orleans, USA) 2023
Poster Presentation: Study of Scratch Mechanism in Oxide Glasses Using PeriDynamics. (Symposium: Adhesion, Contact Mechanics & Friction), Sajid Mannan, Sarthak Srivastav, Nitya Nand Gosvami, N. M. Anoop Krishnan, India Trib-2022 (New Delhi, India), 2022

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