Relevant publications

1. Polyformer: a generative framework for thermodynamic modeling of polymeric molecules
   A Valentini, D Pekker, C Liang, T Martinez, S Mukhopadhyay
   arXiv preprint arXiv:2604.14241 (2026)
2. Efficient Approximate Methods for Design of Experiments for Copolymer Engineering
   S Mukhopadhyay
   arXiv preprint arXiv:2408.02166 (2024)
3. NucleoPhi: A Transferable Force Field for Modified Nucleic Acids Enabling Atomistic Simulation–Driven Oligonucleotide Design
   C Liang, S Mukhopadhyay, D Pekker
   ChemRxiv 2026 (0116)
4. A Generalized Framework for Developing Dihedral Torsion Energy Terms in Nucleic Acids Force Fields
   C Liang, D Pekker, A Valentini, S Mukhopadhyay
   Journal of Chemical Theory and Computation 21 (15), 7535–7549 (2025)
5. Machine Learning 1- and 2-electron reduced density matrices of polymeric molecules
   D Pekker, C Liang, S Pattanayak, S Mukhopadhyay
   arXiv preprint arXiv:2208.04976 (2022)
6. Robust and Automated Force Field Parameterization Using Validation Sets and Active Learning
   ER Curtis, TJ Martínez
   Journal of Chemical Theory and Computation 22 (3), 1390–1408 (2026)
7. First principles reaction discovery: from the Schrödinger equation to experimental prediction for methane pyrolysis
   R Xu, J Meisner, AM Chang, KC Thompson, TJ Martínez
   Chemical Science 14 (27), 7447–7464 (2023)
8. Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces
   D Hait, JDE Pabón, M Stöhr, TJ Martínez
   arXiv preprint arXiv:2507.17968 (2025)