Luca A. Thiede

According to our database, Luca A. Thiede authored at least 10 papers between 2020 and 2025.

Collaborative distances:

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

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