Stijn De Baerdemacker

University of New Brunswick — Canada

Physics and Astronomy · Physical Sciences

25h-index2.1kcitations156works1.82yr avg
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Research Topics

Advanced Chemical Physics Studies(31), Nuclear physics research studies(23), Quantum Computing Algorithms and Architecture(22), Quantum Information and Cryptography(21), Spectroscopy and Quantum Chemical Studies(19)

Publications156 total

Machine learning-based screening of high-entropy alloy AlCoCrFeNi particles produced via high-energy mechanical alloying method
2026Open Access
Occupancies vs embeddings: internal representations of Ab Initio and graph probabilistic models.
Theoretical Chemistry Accounts·2026
Seniority-zero states are mean-field wavefunctions
The Journal of Chemical Physics·2025· 4 cited
Occupancies vs Embeddings: Internal representations of Ab Initio and Graph Probabilistic Models*
2025Open Access
Spin-generator coordinate method for electronic structure
The Journal of Chemical Physics·2025· 1 cited
Divide and Correlate: Mapping Electronic Correlations in Proteins via Local Cut-Wise Reconstruction
2025Open Access
Spin-Symmetry Projected Constrained Unrestricted Hartree–Fock
Journal of Chemical Theory and Computation·2025· 1 cited
Author response for ""Amide − amine + alcohol = carboxylic acid." Chemical reactions as linear algebraic analogies in graph neural networks"
2025
Max-Cut graph-driven quantum circuit design for planar spin glasses
arXiv (Cornell University)·2025Open Access
Almost Bayesian: The Fractal Dynamics of Stochastic Gradient Descent
arXiv (Cornell University)·2025Open Access
“Amide − amine + alcohol = carboxylic acid.” chemical reactions as linear algebraic analogies in graph neural networks
Chemical Science·2025· 1 citedOpen Access
Spin-Symmetry Projected constrained Unrestricted Hartree-Fock
arXiv (Cornell University)·2024Open Access
Author response for ""Amide − amine + alcohol = carboxylic acid." Chemical reactions as linear algebraic analogies in graph neural networks"
2024
Singlet geminal wavefunctions
Theoretical Chemistry Accounts·2024· 4 citedOpen Access
Singlet Geminal Wavefunctions
arXiv (Cornell University)·2024Open Access
Geminal theory within the seniority formalism and bi-variational principle
arXiv (Cornell University)·2024Open Access
"Amide - amine + alcohol = carboxylic acid." Chemical reactions as linear algebraic analogies in graph neural networks.
2024Open Access
Transfer learning graph representations of molecules for pKa, <sup>13</sup> C-NMR, and solubility
Canadian Journal of Chemistry·2024· 8 citedOpen Access
Global geometry of chemical graph neural network representations in terms of chemical moieties
Digital Discovery·2024· 11 citedOpen Access
Geminal theory within the seniority formalism and bi-variational principle
Advances in quantum chemistry·2024· 5 cited
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Frequent Co-authors

Dimitri Van Neck(24), Patrick Bultinck(16), Paul W. Ayers(12), V. Hellemans(9), Peter A. Limacher(8), Paul A. Johnson(8), Pieter W. Claeys(8), K. Heyde(8), Alexis De Vos(8), Mario Van Raemdonck(6), Ward Poelmans(5), Katharina Bogusławski(3), Paweł Tecmer(3), Alicia Torre(3), Luis Laín(3), Gustavo E. Massaccesi(3), Diego R. Alcoba(3), Rubén Fossión(3), Taewon D. Kim(2), Brecht Verstichel(2)