Thiede, Luca

9 publications

ICLRW 2025 DEQuify Your Force Field: More Efficient Simulations Using Deep Equilibrium Models Andreas Burger, Luca Thiede, Alan Aspuru-Guzik, Nandita Vijaykumar

NeurIPS 2025 ELECTRA: A Cartesian Network for 3D Charge Density Prediction with Floating Orbitals Jonas Elsborg, Luca Thiede, Alan Aspuru-Guzik, Tejs Vegge, Arghya Bhowmik

ICLRW 2025 ELECTRA: A Symmetry-Breaking Cartesian Network for Charge Density Prediction with Floating Orbitals Jonas Elsborg, Luca Thiede, Alan Aspuru-Guzik, Tejs Vegge, Arghya Bhowmik

NeurIPSW 2024 Dimension Deficit: Is 3D a Step Too Far for Optimizing Molecules? Andres Guzman Cordero, Luca Thiede, Gary Tom, Alan Aspuru-Guzik, Felix Strieth-Kalthoff, Agustinus Kristiadi

ICMLW 2024 Sorting Out Quantum Monte Carlo Jack Richter-Powell, Luca Thiede, Alan Aspuru-Guzik, David Duvenaud

NeurIPS 2023 Tartarus: A Benchmarking Platform for Realistic and Practical Inverse Molecular Design AkshatKumar Nigam, Robert Pollice, Gary Tom, Kjell Jorner, John Willes, Luca Thiede, Anshul Kundaje, Alan Aspuru-Guzik

NeurIPSW 2023 Towards Equilibrium Molecular Conformation Generation with GFlowNets Alexandra Volokhova, Michał Koziarski, Alex Hernández-García, Cheng-Hao Liu, Santiago Miret, Pablo Lemos, Luca Thiede, Zichao Yan, Alan Aspuru-Guzik, Yoshua Bengio

NeurIPS 2023 Wasserstein Quantum Monte Carlo: A Novel Approach for Solving the Quantum Many-Body Schrödinger Equation Kirill Neklyudov, Jannes Nys, Luca Thiede, Juan Carrasquilla, Qiang Liu, Max Welling, Alireza Makhzani

NeurIPSW 2022 Conformer Search Using SE3-Transformers and Imitation Learning Luca Thiede, Santiago Miret, Krzysztof Sadowski, Haoping Xu, Mariano Phielipp, Alan Aspuru-Guzik