publications

2026

1. TBD

   Harnessing homolytic bond energetics to steer inverse radical design

   Rahul Sheshanarayana and Fengqi You

   2026

   Submitted

   Bib

   @article{sheshanarayana2026bde,
     title = {Harnessing homolytic bond energetics to steer inverse radical design},
     author = {Sheshanarayana, Rahul and You, Fengqi},
     year = {2026},
     note = {Submitted},
   }

2. Nat. Commun.

   Data-driven massive reaction networks reveal new pathways underlying catalytic CO₂ hydrogenation

   A.M. Verma, S. Chaturvedi, S. Paul, S. Nandi, Rahul Sheshanarayana, K. Santhosh, G. Valavarasu, A. Dukkipati, C.G. Gwie, P.Y. Moo, C.Q.J. Ng, A. Amrute, and A. Govind Rajan

   Under review at Nature Communications, 2026

   DOI Bib Preprint

   @article{verma2025co2,
     title = {Data-driven massive reaction networks reveal new pathways underlying catalytic CO₂ hydrogenation},
     author = {Verma, A.M. and Chaturvedi, S. and Paul, S. and Nandi, S. and Sheshanarayana, Rahul and Santhosh, K. and Valavarasu, G. and Dukkipati, A. and Gwie, C.G. and Moo, P.Y. and Ng, C.Q.J. and Amrute, A. and {Govind Rajan}, A.},
     journal = {Under review at Nature Communications},
     year = {2026},
     doi = {10.26434/chemrxiv-2025-pnh6l},
     preprint = {https://chemrxiv.org/doi/10.26434/chemrxiv-2025-pnh6l},
   }

2025

1. J. Chem. Inf. Model.

   Rethinking Retrosynthesis: Curriculum Learning Reshapes Transformer-Based Small-Molecule Reaction Prediction

   Rahul Sheshanarayana and Fengqi You

   Journal of Chemical Information and Modeling. Supplementary Journal Cover , 2025

   DOI Bib HTML

   @article{sheshanarayana2025retrosynthesis,
     title = {Rethinking Retrosynthesis: Curriculum Learning Reshapes Transformer-Based Small-Molecule Reaction Prediction},
     author = {Sheshanarayana, Rahul and You, Fengqi},
     journal = {Journal of Chemical Information and Modeling},
     volume = {65},
     number = {20},
     pages = {11047--11063},
     year = {2025},
     doi = {10.1021/acs.jcim.5c01508},
   }

2. Digit. Discov.

   Molecular Representation Learning: Cross-domain Foundations and Future Frontiers

   Rahul Sheshanarayana and Fengqi You

   Digital Discovery. Journal Inside Front Cover , 2025

   DOI Bib HTML

   @article{sheshanarayana2025mrl,
     title = {Molecular Representation Learning: Cross-domain Foundations and Future Frontiers},
     author = {Sheshanarayana, Rahul and You, Fengqi},
     journal = {Digital Discovery},
     pages = {2298},
     year = {2025},
     doi = {10.1039/D5DD00170F},
   }

3. Adv. Sci.

   Knowledge Distillation for Molecular Property Prediction: A Scalability Analysis

   Rahul Sheshanarayana and Fengqi You

   Advanced Science. Journal Frontispiece , 2025

   DOI Bib HTML

   @article{sheshanarayana2025kd,
     title = {Knowledge Distillation for Molecular Property Prediction: A Scalability Analysis},
     author = {Sheshanarayana, Rahul and You, Fengqi},
     journal = {Advanced Science},
     pages = {2503271},
     year = {2025},
     doi = {10.1002/advs.202503271},
   }

4. Biomass Conv. Bior.

   A kinetic model for the direct thermal liquefaction of pine wood

   Rahul Sheshanarayana and Shushil Kumar

   Biomass Conversion and Biorefinery, 2025

   DOI Bib HTML

   @article{sheshanarayana2025pinewood,
     title = {A kinetic model for the direct thermal liquefaction of pine wood},
     author = {Sheshanarayana, Rahul and Kumar, Shushil},
     journal = {Biomass Conversion and Biorefinery},
     volume = {15},
     number = {17},
     pages = {23795--23803},
     year = {2025},
     doi = {10.1007/s13399-023-04095-y},
   }

2024

1. MS Thesis

   Probing Ion Effects In Nanoconfined Aqueous Electrolytes: A Molecular Dynamics Study Using Neural Network Potentials

   Rahul Sheshanarayana

   2024

   Bib HTML

   @article{sheshanarayana2024probing,
     title = {Probing Ion Effects In Nanoconfined Aqueous Electrolytes: A Molecular Dynamics Study Using Neural Network Potentials},
     author = {Sheshanarayana, Rahul},
     year = {2024},
   }

2022

1. IEEE TIA

   Vehicle Smoke Synthesis and Attention-based Deep Approach for Vehicle Smoke Detection

   S. Kundu, U. Maulik, Rahul Sheshanarayana, and S. Ghosh

   IEEE Transactions on Industry Applications, 2022

   DOI Bib HTML

   @article{kundu2022smoke,
     title = {Vehicle Smoke Synthesis and Attention-based Deep Approach for Vehicle Smoke Detection},
     author = {Kundu, S. and Maulik, U. and Sheshanarayana, Rahul and Ghosh, S.},
     journal = {IEEE Transactions on Industry Applications},
     volume = {59},
     number = {2},
     pages = {2581--2589},
     year = {2022},
     doi = {10.1109/TIA.2022.3227532},
   }

2. J. Chem. Phys.

   Tailoring nanoporous graphene via machine learning: Predicting probabilities and formation times of arbitrary nanopore shapes

   Rahul Sheshanarayana and A. Govind Rajan

   The Journal of Chemical Physics. Editor’s Pick , 2022

   DOI Bib HTML

   @article{sheshanarayana2022nanopore,
     title = {Tailoring nanoporous graphene via machine learning: Predicting probabilities and formation times of arbitrary nanopore shapes},
     author = {Sheshanarayana, Rahul and {Govind Rajan}, A.},
     journal = {The Journal of Chemical Physics},
     volume = {156},
     number = {20},
     year = {2022},
     doi = {10.1063/5.0089469},
   }