Luca A. Thiede

According to our database, Luca A. Thiede authored at least 15 papers between 2020 and 2026.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2026

MōLe-Λ: Learning the Coupled-Cluster Response State for Energies, Gradients, and Properties.

Andreas Burger, Luca A. Thiede, Abdulrahman Aldossary, Jorge A. Campos Gonzalez Angulo, Alex Zook, Jérôme Florian Gonthier, Alán Aspuru-Guzik

CoRR, May, 2026

Coupled Cluster con MōLe: Molecular Orbital Learning for Neural Wavefunctions.

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

CoRR, February, 2026

Global Plane Waves From Local Gaussians: Periodic Charge Densities in a Blink.

Jonas Elsborg, Felix Ærtebjerg, Luca A. Thiede, Alán Aspuru-Guzik, Tejs Vegge, Arghya Bhowmik

CoRR, January, 2026

2025

Shoot from the HIP: Hessian Interatomic Potentials without derivatives.

Andreas Burger, Luca A. Thiede, Nikolaj Rønne, Varinia Bernales, Nandita Vijaykumar, Tejs Vegge, Arghya Bhowmik, Alán Aspuru-Guzik

CoRR, September, 2025

DEQuify your force field: More efficient simulations using deep equilibrium models.

Andreas Burger, Luca A. Thiede, Alán Aspuru-Guzik, Nandita Vijaykumar

CoRR, September, 2025

ELECTRA: A Symmetry-breaking Cartesian Network for Charge Density Prediction with Floating Orbitals.

Jonas Elsborg, Luca A. Thiede, Alán Aspuru-Guzik, Tejs Vegge, Arghya Bhowmik

CoRR, March, 2025

2024

How to do impactful research in artificial intelligence for chemistry and materials science.

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

CoRR, 2024

2023

Sorting Out Quantum Monte Carlo.

Jack Richter-Powell, Luca A. Thiede, Alán Aspuru-Guzik, David Duvenaud

CoRR, 2023

Towards equilibrium molecular conformation generation with GFlowNets.

Alexandra Volokhova, Michal Koziarski, Alex Hernández-García, Cheng-Hao Liu, Santiago Miret, Pablo Lemos, Luca A. Thiede, Zichao Yan, Alán Aspuru-Guzik, Yoshua Bengio

CoRR, 2023

Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design.

AkshatKumar Nigam, Robert Pollice, Gary Tom, Kjell Jorner, John Willes, Luca A. Thiede, Anshul Kundaje, Alán Aspuru-Guzik

Proceedings of the Advances in Neural Information Processing Systems 36: Annual Conference on Neural Information Processing Systems 2023, 2023

Wasserstein Quantum Monte Carlo: A Novel Approach for Solving the Quantum Many-Body Schrödinger Equation.

Kirill Neklyudov, Jannes Nys, Luca A. Thiede, Juan Carrasquilla, Qiang Liu, Max Welling, Alireza Makhzani

Proceedings of the Advances in Neural Information Processing Systems 36: Annual Conference on Neural Information Processing Systems 2023, 2023

2022

Curiosity in exploring chemical spaces: intrinsic rewards for molecular reinforcement learning.

Luca A. Thiede, Mario Krenn, AkshatKumar Nigam, Alán Aspuru-Guzik

Mach. Learn. Sci. Technol., 2022

Waveflow: Enforcing boundary conditions in smooth normalizing flows with application to fermionic wave functions.

Luca A. Thiede, Chong Sun, Alán Aspuru-Guzik

CoRR, 2022

Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design.

AkshatKumar Nigam, Robert Pollice, Gary Tom, Kjell Jorner, Luca A. Thiede, Anshul Kundaje, Alán Aspuru-Guzik

CoRR, 2022

2020

Curiosity in exploring chemical space: Intrinsic rewards for deep molecular reinforcement learning.

Luca A. Thiede, Mario Krenn, AkshatKumar Nigam, Alán Aspuru-Guzik

CoRR, 2020