Luca A. Thiede

15 papers A* 2Journal 13
YearRankTypeTitle / Venue / Authors
2026 J jnl
Coupled Cluster con MōLe: Molecular Orbital Learning for Neural Wavefunctions.
CoRR
Luca A. Thiede, Abdulrahman Aldossary, Andreas Burger, Jorge A. Campos Gonzalez Angulo, Ning Wang, Alexander Zook, Melisa Alkan, Kouhei Nakaji, Taylor Lee Patti, Jérôme Florian Gonthier, Mohammad Ghazi Vakili, Alán Aspuru-Guzik
2026 J jnl
Global Plane Waves From Local Gaussians: Periodic Charge Densities in a Blink.
CoRR
Jonas Elsborg, Felix Ærtebjerg, Luca A. Thiede, Alán Aspuru-Guzik, Tejs Vegge, Arghya Bhowmik
2025 J jnl
DEQuify your force field: More efficient simulations using deep equilibrium models.
CoRR
Andreas Burger, Luca A. Thiede, Alán Aspuru-Guzik, Nandita Vijaykumar
2025 J jnl
ELECTRA: A Symmetry-breaking Cartesian Network for Charge Density Prediction with Floating Orbitals.
CoRR
Jonas Elsborg, Luca A. Thiede, Alán Aspuru-Guzik, Tejs Vegge, Arghya Bhowmik
2025 J jnl
Shoot from the HIP: Hessian Interatomic Potentials without derivatives.
CoRR
Andreas Burger, Luca A. Thiede, Nikolaj Rønne, Varinia Bernales, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alán Aspuru-Guzik
2024 J jnl
How to do impactful research in artificial intelligence for chemistry and materials science.
CoRR
Austin H. Cheng, Cher Tian Ser, Marta Skreta, Andrés Guzmán-Cordero, Luca A. Thiede, Andreas Burger, Abdulrahman Aldossary, Shi Xuan Leong, Sergio Pablo-García, Felix Strieth-Kalthoff, Alán Aspuru-Guzik
2023 J jnl
Sorting Out Quantum Monte Carlo.
CoRR
Jack Richter-Powell, Luca A. Thiede, Alán Aspuru-Guzik, David Duvenaud
2023 A* conf
Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design.
NeurIPS
AkshatKumar Nigam, Robert Pollice, Gary Tom, Kjell Jorner, John Willes, Luca A. Thiede, Anshul Kundaje, Alán Aspuru-Guzik
2023 J jnl
Towards equilibrium molecular conformation generation with GFlowNets.
CoRR
Alexandra Volokhova, Michal Koziarski, Alex Hernández-García, Cheng-Hao Liu, Santiago Miret, Pablo Lemos, Luca A. Thiede, Zichao Yan, Alán Aspuru-Guzik, Yoshua Bengio
2023 A* conf
Wasserstein Quantum Monte Carlo: A Novel Approach for Solving the Quantum Many-Body Schrödinger Equation.
NeurIPS
Kirill Neklyudov, Jannes Nys, Luca A. Thiede, Juan Carrasquilla, Qiang Liu, Max Welling, Alireza Makhzani
2023 J jnl
Wasserstein Quantum Monte Carlo: A Novel Approach for Solving the Quantum Many-Body Schrödinger Equation.
CoRR
Kirill Neklyudov, Jannes Nys, Luca A. Thiede, Juan Carrasquilla, Qiang Liu, Max Welling, Alireza Makhzani
2022 J jnl
Curiosity in exploring chemical spaces: intrinsic rewards for molecular reinforcement learning.
Mach. Learn. Sci. Technol.
Luca A. Thiede, Mario Krenn, AkshatKumar Nigam, Alán Aspuru-Guzik
2022 J jnl
Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design.
CoRR
AkshatKumar Nigam, Robert Pollice, Gary Tom, Kjell Jorner, Luca A. Thiede, Anshul Kundaje, Alán Aspuru-Guzik
2022 J jnl
Waveflow: Enforcing boundary conditions in smooth normalizing flows with application to fermionic wave functions.
CoRR
Luca A. Thiede, Chong Sun, Alán Aspuru-Guzik
2020 J jnl
Curiosity in exploring chemical space: Intrinsic rewards for deep molecular reinforcement learning.
CoRR
Luca A. Thiede, Mario Krenn, AkshatKumar Nigam, Alán Aspuru-Guzik