no code implementations • 26 Feb 2024 • Kevin Tirta Wijaya, Navid Ansari, Hans-Peter Seidel, Vahid Babaei
Moreover, we propose a latent-property pairs acquisition method to effectively navigate the complexities of molecular latent optimization, a process that seems intuitive yet challenging due to the high-frequency and discontinuous nature of molecule space.
1 code implementation • 1 Jun 2023 • Navid Ansari, Hans-Peter Seidel, Vahid Babaei
Bayesian optimization (BO) provides a powerful framework for optimizing black-box, expensive-to-evaluate functions.
1 code implementation • 29 Aug 2022 • Navid Ansari, Hans-Peter Seidel, Nima Vahidi Ferdowsi, Vahid Babaei
Neural networks are powerful surrogates for numerous forward processes.
1 code implementation • 27 Sep 2021 • Navid Ansari, Hans-Peter Seidel, Vahid Babaei
Our mixed-integer inverse design uncovers globally optimal or near optimal solutions in a principled manner.