Curiosity in exploring chemical space: Intrinsic rewards for deep molecular reinforcement learning. - Luca A. Thiede; Mario Krenn; AkshatKumar Nigam; Alán Aspuru-Guzik (CoRR, 2020)

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)

Waveflow: Enforcing boundary conditions in smooth normalizing flows with application to fermionic wave functions. - Luca A. Thiede; Chong Sun; Alán Aspuru-Guzik (CoRR, 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)

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 (NeurIPS, 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 (NeurIPS, 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)

Sorting Out Quantum Monte Carlo. - Jack Richter-Powell; Luca A. Thiede; Alán Aspuru-Guzik; David Duvenaud (CoRR, 2023)

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)

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, 2025)