Electronic Structure Theory and Machine Learning II

Presentations

• A Diffusion Monte Carlo Study of the Methane-to-Methanol Pathway on a Metal–Organic Framework [Fe2(H2O)2(BTC)4/3]Cl·4.5 DMF

  ORAL

  March 18, 2026, 3:30 PM – March 18, 2026, 3:42 PM

  Publication: [1] H. Adamji, A. Nandy, et al., J. Am. Chem. Soc. 145, 14365–14378 (2023).

  Presenters

  • Reza Pamungkas Putra Sukanli

    • Japan Adv Inst of Sci and Tech

  Authors

  • Reza Pamungkas Putra Sukanli

    • Japan Adv Inst of Sci and Tech

  • Tom Ichibha

    • Japan Adv Inst of Sci and Tech

  • Kenta Hongo

    • Japan Adv Inst of Sci and Tech

  • Ryo Maezono

    • Institute of Science Tokyo

  View abstract →

• Benchmarking Neural-Network Variational Monte Carlo (NN-VMC) against the Correlation Consistent Effective Core Potential (ccECP) Dataset

  ORAL

  March 18, 2026, 3:42 PM – March 18, 2026, 3:54 PM

  Publication: A paper is planned of the same title "Benchmarking neural network variational Monte Carlo against the correlation consistent effective core potential dataset"

  Presenters

  • Benjamin Edward Kincaid

    • Oak Ridge National Laboratory
    • Center for nanophase material science, Oak Ridge national lab

  Authors

  • Benjamin Edward Kincaid

    • Oak Ridge National Laboratory
    • Center for nanophase material science, Oak Ridge national lab

  • Ganesh Panchapakesan

    • Center for Nanophase Materials Science, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA

  • Paul Kent

    • Oak Ridge National Laboratory

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• Assigning the Electronic Absorption Spectral Features of Highly Conjugated Organic Macromolecules with Multiscale Simulation and Machine Learning

  ORAL

  March 18, 2026, 3:54 PM – March 18, 2026, 4:06 PM

  Presenters

  • Hayden A Moran

    • Texas A&M University

  Authors

  • Hayden A Moran

    • Texas A&M University

  • Jake L Nicholson

    • Texas A&M University

  • Samuel J Kempel

    • Texas A&M University

  • Quentin Michaudel

    • Texas A&M University

  • Daniel P Tabor

    • Texas A&M University

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• Ab-initio Electronic Structure and Optical Properties of Defected and Pristine Monolayer SiC Flakes

  ORAL

  March 18, 2026, 4:06 PM – March 18, 2026, 4:18 PM

  Presenters

  • Eric R Roeschlein

    • North Dakota State University

  Authors

  • Eric R Roeschlein

    • North Dakota State University

  • Andrei B. Kryjevski

    • North Dakota State University

  • dmitri kilin

    • North Dakota State University

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• Ab initio studies of excited state properties of chromophores in tunable biological environments

  ORAL

  March 18, 2026, 4:18 PM – March 18, 2026, 4:30 PM

  Presenters

  • Caroline A McKeon

    • University of California, Berkeley

  Authors

  • Caroline A McKeon

    • University of California, Berkeley

  • Annika Bo Velez

    • University of California, Berkeley

  • Matthew B Francis

    • University of California, Berkeley

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory
    • Dept. of Physics, UC-Berkeley; Materials Sciences Division, LBNL; Kavli Energy NanoSciences Institute at Berkeley
    • University of California, Berkeley and Lawrence Berkeley National Laboratory

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• Graph Neural Network - State Predictive Information Bottleneck with Enhanced Sampling for Protein Ligand Systems

  ORAL

  March 18, 2026, 4:30 PM – March 18, 2026, 4:42 PM

  Presenters

  • Vanessa Judith Meraz

    • University of Maryland College Park

  Authors

  • Vanessa Judith Meraz

    • University of Maryland College Park

  • Pratyush Tiwary

    • University of Maryland College Park

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• A Compact Latent Space Representation of Molecular Electronic Structure

  ORAL

  March 18, 2026, 4:42 PM – March 18, 2026, 4:54 PM

  Publication: Information encoding in spherical DFT. Samuels, S., Baxter, C. M., & Atlas, S. R. (2025). Information encoding in spherical DFT. arXiv:2507.00987.
  
  Amo-Kwao, G., Samuels, S., Baxter, C. M., & Atlas, S. R. (2025). Radial basis function electron densities with asymptotic
  constraints. arXiv preprint.
  
  Samuels, S., Amo-Kwao, G., Baxter, C. M., & Atlas, S. R. (2025). Molecules as Neural Networks. (In Preparation)

  Presenters

  • Sol Samuels

    • University of New Mexico

  Authors

  • Sol Samuels

    • University of New Mexico

  • Susan R Atlas

    • University of New Mexico

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• Comparative Study of Bond Dissociation Energies of Hydrides using Ab Initio, Quantum Monte Carlo, and Machine Learning Approaches

  ORAL

  March 18, 2026, 4:54 PM – March 18, 2026, 5:06 PM

  Presenters

  • Aqsa Shaikh

    • North Carolina State University

  Authors

  • Aqsa Shaikh

    • North Carolina State University

  • Jaron T Krogel

    • Oak Ridge National Laboratory

  • Lubos Mitas

    • North Carolina State University

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• Physics-inspired Inspired Neural Network Models of Reactive Potential Energy Surfaces for Barrierless Reaction Processes

  ORAL

  March 18, 2026, 5:06 PM – March 18, 2026, 5:18 PM

  Publication: 4. S. Vari, C. De Falco, C. Cavallotti, NN-VRCTST. J. Chem. Theory Comput. 2025
  5. S. Vari, C. Cavallotti, Proc. Combust. Inst. 41, 105829, 2025
  planned submission at International Symposium of Combustion at Kyoto in 2026 for proceedings of conference

  Presenters

  • Simone Vari

    • Dipartimento di Chimica, Materiali e Ingegneria Chimica, Politecnico di Milano, 20131 Milano, Italy.

  Authors

  • Simone Vari

    • Dipartimento di Chimica, Materiali e Ingegneria Chimica, Politecnico di Milano, 20131 Milano, Italy.

  • Carlo De Falco

    • MOX, Modeling and Scientific Computing, Dipartimento di Matematica, Politecnico di Milano, 20133 Milano, Italy.

  • Sarah N Elliott

    • Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, IL 60439, USA.

  • Yuri Georgievskii

    • Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, IL 60439, USA.

  • Stephen J Klippenstein

    • Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, IL 60439, USA.

  • Carlo Cavallotti

    • Dipartimento di Chimica, Materiali e Ingegneria Chimica, Politecnico di Milano, 20131 Milano, Italy.

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• Testing the Limits of Latent Diffusion for Transition-State Generation

  ORAL

  March 18, 2026, 5:18 PM – March 18, 2026, 5:30 PM

  Presenters

  • Ulrik Unneberg

    • Harvard University

  Authors

  • Ulrik Unneberg

    • Harvard University

  • Boris Kozinsky

    • Harvard University
    • Harvard University, Robert Bosch Research and Technology Center

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• Collective Many-Body and Multi-Photon Effects in Ground-State Polaritonic Systems

  ORAL

  March 18, 2026, 5:30 PM – March 18, 2026, 5:42 PM

  Publication: 1- C. Tasci, L. A. Cunha, and J. Flick, Photon Many-Body Dispersion: Exchange-Correlation
  Functional for Strongly Coupled Light–Matter Systems, Phys. Rev. Lett. 134, 073002 (2025).
  
  2-Collective Many-Body and Multi-Photon Effects in Ground-State Polaritonic Systems, Cankut Tasci, Leon Sullivan, Mohammed Hassan, Leonardo A. Cunha, Johannes Flick, in progress to submit PRL.

  Presenters

  • Cankut Tasci

    • City College of New York

  Authors

  • Cankut Tasci

    • City College of New York

  • Johannes Flick

    • CCNY
    • The City College of New York

  • Leonardo dos Anjos Cunha

    • Flatiron Institute
    • Simonds Foundation (Flatiron Institute)
    • Simons Foundation (Flatiron Institute)

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• Quantum electrodynamics configuration interaction theory for molecular polaritonic dynamics

  ORAL

  March 18, 2026, 5:42 PM – March 18, 2026, 5:54 PM

  Presenters

  • Jared Weidman

    • Michigan State University

  Authors

  • Jared Weidman

    • Michigan State University

  • Angela K Wilson

    • Michigan State University

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• Distribution of Charge Centers in Matter from Geometric Phases of Electrons

  ORAL

  March 18, 2026, 5:54 PM – March 18, 2026, 6:06 PM

  Publication: Joyeta Saha, Sujith Nedungattil Subrahmanian, and Joydeep Bhattacharjee. Distribution of charge centers in matter from geometric phases of electrons. The Journal of Physical Chemistry C, 128(42):18102–18109, 2024

  Presenters

  • Joyeta Saha

    • Homi Bhaba National Institute

  Authors

  • Joyeta Saha

    • Homi Bhaba National Institute

  • Sujith N Subrahmanian

    • National Institute of Science Education and Research

  • Joydeep bhattacharjee

    • National Institute of Science Education and Research

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• Accelerated prediction of RPA correlation energies using range-separation and pseudobands

  ORAL

  March 18, 2026, 6:06 PM – March 18, 2026, 6:18 PM

  Presenters

  • Jacob Clary

    • National Renewable Energy Laboratory (NREL)

  Authors

  • Jacob Clary

    • National Renewable Energy Laboratory (NREL)

  • Andrew Diggs

    • University of Colorado Boulder
    • University of California, Davis
    • University of Colorado Boulder, NREL

  • Mauro Del Ben

    • Lawrence Berkeley National Laboratory

  • Ravishankar Sundararaman

    • Rensselaer Polytechnic Institute

  • Derek W Vigil-Fowler

    • National Renewable Energy Laboratory (NREL)
    • National Renewable Energy Laboratory

  View abstract →