QS

Published datasets resulting from QS "Leveraging Quantum Computers and Algorithms for Materials Discovery".

10.24435/materialscloud:ry-cf — Predicting topological entanglement entropy in a Rydberg analog simulator, by L. Mauron, Z. Denis, J. Nys, G. Carleo
Related MARVEL publication:
- L. Mauron, Z. Denis, J. Nys, G. Carleo, Predicting topological entanglement entropy in a Rydberg analogue simulator, Nature Physics 21, 1332–1337 (2025). [Open Access URL]
  Group(s): Carleo / Project(s): QS
10.6084/m9.figshare.29069759 — Dynamical simulations of many-body quantum chaos on a quantum computer, by L. E. Fischer, M. Leahy, A. Eddins, N. Keenan, D. Ferracin, M. A. C. Rossi, Y. Kim, A. He, F. Pietracaprina, B. Sokolov, S. Dooley, Z. Zimboras, F. Tacchino, S. Maniscalco, J. Goold, G. Garcia-Perez, I. Tavernelli, A. Kandala, S. N. Filippov
Related MARVEL publication:
- L. E. Fischer, M. Leahy, A. Eddins, N. Keenan, D. Ferracin, M. A. C. Rossi, Y. Kim, A. He, F. Pietracaprina, B. Sokolov, S. Dooley, Z. Zimborás, F. Tacchino, S. Maniscalco, J. Goold, G. García-Pérez, I. Tavernelli, A. Kandala, S. N. Filippov, Dynamical simulations of many-body quantum chaos on a quantum computer, Nature Physics 22, 302 (2026). [Open Access URL]
  Group(s): Tavernelli / Project(s): QS
10.5281/zenodo.17463479 — gentinettagian/CQD: PRX Quantum release, by G. Gentinetta
Related MARVEL publication:
- G. Gentinetta, F. Metz, G. Carleo, Correcting and Extending Trotterized Quantum Many-Body Dynamics, PRX Quantum 6, 030361 (2025). [Open Access URL]
  Group(s): Carleo / Project(s): QS
10.24435/materialscloud:yw-3f — Extensive band gap tunability in covalent organic frameworks via metal intercalation and high pressure, by M. Ernst, J. Hutter, S. Battaglia
Related MARVEL publication:
- M. Ernst, J. Hutter, S. Battaglia, Extensive Band Gap Tunability in Covalent Organic Frameworks via Metal Intercalation and High Pressure, The Journal of Physical Chemistry Letters 16, 7398–7405 (2025). [Open Access URL]
  Group(s): Hutter / Project(s): QS

github.com/stfc/quantum-protein-folding — quantum-protein-folding, by Anastasia Agathangelou and Dilhan Manawadu
Related MARVEL publication
- A. Agathangelou, D. Manawadu, I. Tavernelli, Quantum Algorithm for Protein Side-Chain Optimisation: Comparing Quantum to Classical Methods, arXiv:2507.19383 (2025). [Open Access URL]
  Group(s): Tavernelli / Project(s): QS
github.com/INMLe/siQMLFF-data — Symmetry-invariant quantum machine learning force fields, by Isabel Nha Minh Le, Oriel Kiss, Julian Schuhmacher, Ivano Tavernelli, and Francesco Tacchino
Related MARVEL publication
- I. N. M. Le, O. Kiss, J. Schuhmacher, I. Tavernelli, F. Tacchino, Symmetry-invariant quantum machine learning force fields, New Journal of Physics 27, 023015 (2025). [Open Access URL]
  Group(s): Tavernelli / Project(s): QS

10.5281/zenodo.12547494 — Slip Opacity and Fast Osmotic Transport of Hydrophobes at Aqueous Interfaces with Two-Dimensional Materials, part 1/4, by M. Bilichenko
Related MARVEL publication:
- M. Bilichenko, M. Iannuzzi, G. Tocci, Slip Opacity and Fast Osmotic Transport of Hydrophobes at Aqueous Interfaces with Two-Dimensional Materials, ACS Nano 18, 24118–24127 (2024).
  Group(s): Hutter / Project(s): QS
10.5281/zenodo.12547514 — Slip Opacity and Fast Osmotic Transport of Hydrophobes at Aqueous Interfaces with Two-Dimensional Materials, part 2/4, by M. Bilichenko
Related MARVEL publication:
- M. Bilichenko, M. Iannuzzi, G. Tocci, Slip Opacity and Fast Osmotic Transport of Hydrophobes at Aqueous Interfaces with Two-Dimensional Materials, ACS Nano 18, 24118–24127 (2024).
  Group(s): Hutter / Project(s): QS
10.5281/zenodo.12547523 — Slip Opacity and Fast Osmotic Transport of Hydrophobes at Aqueous Interfaces with Two-Dimensional Materials, part 3/4, by M. Bilichenko
Related MARVEL publication:
- M. Bilichenko, M. Iannuzzi, G. Tocci, Slip Opacity and Fast Osmotic Transport of Hydrophobes at Aqueous Interfaces with Two-Dimensional Materials, ACS Nano 18, 24118–24127 (2024).
  Group(s): Hutter / Project(s): QS
10.5281/zenodo.12547539 — Slip Opacity and Fast Osmotic Transport of Hydrophobes at Aqueous Interfaces with Two-Dimensional Materials, part 4/4, by M. Bilichenko
Related MARVEL publication:
- M. Bilichenko, M. Iannuzzi, G. Tocci, Slip Opacity and Fast Osmotic Transport of Hydrophobes at Aqueous Interfaces with Two-Dimensional Materials, ACS Nano 18, 24118–24127 (2024).
  Group(s): Hutter / Project(s): QS
10.5281/zenodo.12594971 — mariabilichenk0/slip-opacity: v0.1.0, by M. Bilichenko
Related MARVEL publication:
- M. Bilichenko, M. Iannuzzi, G. Tocci, Slip Opacity and Fast Osmotic Transport of Hydrophobes at Aqueous Interfaces with Two-Dimensional Materials, ACS Nano 18, 24118–24127 (2024).
  Group(s): Hutter / Project(s): QS
10.5281/zenodo.10829066 — gentinettagian/circuit-cutting-pvqd: Published version, by G. Gentinetta
Related MARVEL publication:
- G. Gentinetta, F. Metz, G. Carleo, Overhead-constrained circuit knitting for variational quantum dynamics, Quantum 8, 1296 (2024). [Open Access URL]
  Group(s): Carleo / Project(s): QS
10.5281/zenodo.6303725 — gentinettagian/complexity_of_qsvms: arXiv release, by G. Gentinetta
Related MARVEL publication:
- G. Gentinetta, A. Thomsen, D. Sutter, S. Woerner, The complexity of quantum support vector machines, Quantum8, 1225 (2024). [Open Access URL]
  Group(s): Carleo / Project(s): QS
10.5281/zenodo.8263407 — varbench/varbench: v1.1.0, by J. M. Silvester, D. Wu, ltocchio, N. Astrakhantsev, G. Carleo, Y. Yang, F. Ferrari, R. Pohle, ssorella, M. Hibat-Allah, jrm874, yusukenomura, F. Vicentini, M. Schmid, xiaodongcao, I. Romero, A. Wietek, J. Nys, Q. Yang
Related MARVEL publication:
- D. Wu, R. Rossi, F. Vicentini, N. Astrakhantsev, F. Becca, X. Cao, J. Carrasquilla, F. Ferrari, A. Georges, M. Hibat-Allah, M. Imada, A. M. Läuchli, G. Mazzola, A. Mezzacapo, A. Millis, J. R. Moreno, T. Neupert, Y. Nomura, J. Nys, O. Parcollet, R. Pohle, I. Romero, M. Schmid, J. M. Silvester, S. Sorella, L. F. Tocchio, L. Wang, S. R. White, A. Wietek, Q. Yang, Y. Yang, S. Zhang, G. Carleo, Variational benchmarks for quantum many-body problems, Science 386, 296–301 (2024). [Open Access URL]
  Group(s): Carleo / Project(s): P2, QS
10.5281/zenodo.13318731 — Predicting Topological Entanglement Entropy in a Rydberg analog simulator, by L. Mauron
Related MARVEL publication:
- L. Mauron, Z. Denis, J. Nys, G. Carleo, Predicting Topological Entanglement Entropy in a Rydberg analog simulator, arXiv:2406.19872 (2024). [Open Access URL]
  Group(s): Carleo / Project(s): QS
10.24435/materialscloud:47-6g — A general framework for active space embedding methods: applications in quantum computing, by S. Battaglia, M. Rossmannek, V. V. Rybkin, I. Tavernelli, J. Hutter
Related MARVEL publication:
- S. Battaglia, M. Rossmannek, V. V. Rybkin, I. Tavernelli, J. Hutter, A general framework for active space embedding methods with applications in quantum computing, npj Computational Materials 10, 297 (2024). [Open Access URL]
  Group(s): Hutter, Tavernelli / Project(s): QS

github.com/dalin27/adaptive-pvqd — Adaptive Projected Variational Quantum Dynamics (Adaptive pVQD), by David Linteau, Stefano Barison, Netanel H. Lindner, and Giuseppe Carleo
Related MARVEL publication
- D. Linteau, S. Barison, N. H. Lindner, G. Carleo, Adaptive projected variational quantum dynamics, Physical Review Research 6, 023130 (2024). [Open Access URL]
  Group(s): Carleo / Project(s): QS
github.com/dobrautz/tc-varqite-hamiltonians — tc-varqite-hamiltonians, by Werner Dobrautz
Related MARVEL publication:
- W. Dobrautz, I. O. Sokolov, K. Liao, P. L. Ríos, M. Rahm, A. Alavi, I. Tavernelli, Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated Method, Journal of Chemical Theory and Computation 20, 4146–4160 (2024). [Open Access URL]
  Group(s): Tavernelli / Project(s): QS
github.com/frmetz/continuous-space-quantum-simulation — Simulating continuous-space systems with quantum-classical wave functions, by Friederike Metz, Gabriel Pescia, and Giuseppe Carleo
Related MARVEL publication:
- F. Metz, G. Pescia, G. Carleo, Simulating continuous-space systems with quantum-classical wave functions, arXiv:2409.06415 (2024). [Open Access URL]
  Group(s): Carleo / Project(s): QS
github.com/mgbukov/RL_disentangle — RL disentangle, by Pavel Tashev and Stefan Petrov and Friederike Metz and Marin Bukov
Related MARVEL publication:
- P. Tashev, S. Petrov, F. Metz, M. Bukov, Reinforcement Learning to Disentangle Multiqubit Quantum States from Partial Observations, arXiv:2406.07884 (2024). [Open Access URL]
  Group(s): Carleo / Project(s): QS
github.com/MSRudolph/PauliPropagation.jl — PauliPropagation.jl, by Manuel Rudolph, Yanting Teng, and Tyson Jones
Related MARVEL publications:
- M. S. Rudolph, T. Jones, Y. Teng, A. Angrisani, Z. Holmes, Pauli Propagation: A Computational Framework for Simulating Quantum Systems, arXiv:2505.21606 (2025). [Open Access URL]
  Group(s): Holmes / Project(s): QS
- A. Angrisani, A. A. Mele, M. S. Rudolph, M. Cerezo, Z. Holmes, Simulating quantum circuits with arbitrary local noise using Pauli Propagation, arXiv:2501.13101 (2025). [Open Access URL]
  Group(s): Holmes / Project(s): QS
- S. Lerch, R. Puig, M. Rudolph, A. Angrisani, T. Jones, M. Cerezo, S. Thanasilp, Z. Holmes, Efficient quantum-enhanced classical simulation for patches of quantum landscapes, arXiv:2411.19896 (2024). [Open Access URL]
  Group(s): Holmes / Project(s): QS
- A. Angrisani, A. Schmidhuber, M. S. Rudolph, M. Cerezo, Z. Holmes, H. Huang, Classically estimating observables of noiseless quantum circuits, arXiv:2409.01706 (2024). [Open Access URL]
  Group(s): Holmes / Project(s): QS
- P. Bermejo, P. Braccia, M. S. Rudolph, Z. Holmes, L. Cincio, M. Cerezo, Quantum Convolutional Neural Networks are (Effectively) Classically Simulable, arXiv:2408.12739 (2024). [Open Access URL]
  Group(s): Holmes / Project(s): QS

10.5281/zenodo.7804477 — gentinettagian/PegasosQKA: arXiv release, by G. Gentinetta, D. Sutter, C. Zoufal, S. Woerner
Related MARVEL publication:
- G. Gentinetta, D. Sutter, C. Zoufal, B. Fuller, S. Woerner, Quantum Kernel Alignment with Stochastic Gradient Descent, 256–262 (2023). [Open Access URL]
  Group(s): Carleo / Project(s): QS
10.5281/zenodo.8263408 — varbench/varbench: VarBench version 1.0.0, by J. M. Silvester, D. Wu, Ltocchio, N. Astrakhantsev, Yyang606, F. Ferrari, R. Pohle, Ssorella, G. Carleo, M. Hibat-Allah, Jrm874, Yusukenomura, M. Schmid, F. Vicentini, I. Romero, Xiaodongcao, J. Nys, Q. Yang
Related MARVEL publication:
- D. Wu, R. Rossi, F. Vicentini, N. Astrakhantsev, F. Becca, X. Cao, J. Carrasquilla, F. Ferrari, A. Georges, M. Hibat-Allah, M. Imada, A. M. Läuchli, G. Mazzola, A. Mezzacapo, A. Millis, J. R. Moreno, T. Neupert, Y. Nomura, J. Nys, O. Parcollet, R. Pohle, I. Romero, M. Schmid, J. M. Silvester, S. Sorella, L. F. Tocchio, L. Wang, S. R. White, A. Wietek, Q. Yang, Y. Yang, S. Zhang, G. Carleo, Variational Benchmarks for Quantum Many-Body Problems, arXiv:2302.04919(2023). [Open Access URL]
  Group(s): Carleo / Project(s): QS
10.5281/zenodo.10376853 — frmetz/VQErgo_quantum_battery: initial release, by F. Metz
Related MARVEL publication:
- D. T. Hoang, F. Metz, A. Thomasen, T. D. Anh-Tai, T. Busch, T. Fogarty, Variational quantum algorithm for ergotropy estimation in quantum many-body batteries, Physical Review Research 6, 013038 (2024). [Open Access URL]
  Group(s): Carleo / Project(s): QS

github.com/StefanoBarison/hybrid_ansatz — Embedding quantum circuit in classical variational methods, by S. Barison
Related MARVEL publication:
- S. Barison, F. Vicentini, G. Carleo, Embedding Classical Variational Methods in Quantum Circuits, arXiv:2309.08666 (2023). [Open Access URL]
  Group(s): Carleo / Project(s): QS
github.com/gentinettagian/circuit-cutting-pvqd — Overhead-constrained circuit knitting for variational quantum dynamics, by G. Gentinetta
Related MARVEL publication:
- G. Gentinetta, F. Metz, G. Carleo, Overhead-constrained circuit knitting for variational quantum dynamics, arXiv:2309.07857 (2023). [Open Access URL]
  Group(s): Carleo / Project(s): QS

10.24435/materialscloud:xf-wj — Variational dynamics as a ground-state problem on a quantum computer, by S. Barison, F. Vicentini, I. Cirac, G. Carleo
Related MARVEL publication:
- S. Barison, F. Vicentini, I. Cirac, G. Carleo, Variational dynamics as a ground-state problem on a quantum computer, Physical Review Research 4, 043161 (2022). [Open Access URL]
  Group(s): Carleo / Project(s): QS