Search Results for author: Navid Ansari

Found 4 papers, 3 papers with code

TrustMol: Trustworthy Inverse Molecular Design via Alignment with Molecular Dynamics

no code implementations26 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.

Navigate

Large-Batch, Iteration-Efficient Neural Bayesian Design Optimization

1 code implementation1 Jun 2023 Navid Ansari, Hans-Peter Seidel, Vahid Babaei

Bayesian optimization (BO) provides a powerful framework for optimizing black-box, expensive-to-evaluate functions.

Bayesian Optimization Efficient Exploration

Mixed Integer Neural Inverse Design

1 code implementation27 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.

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