Feb 21, 2022 · We propose a conditional generative neural network for 3d molecular structures with specified chemical and structural properties.

Sep 10, 2021 · We propose a conditional generative neural network for 3d molecular structures with specified chemical and structural properties.

The utility of the proposed conditional generative neural network for inverse design of 3d molecular structures is demonstrated by generating molecules with ...

Here, the authors propose a conditional generative neural network for the inverse design of 3d molecular structures. The rational design of molecules with ...

Sep 7, 2024 · Here, we propose a conditional generative neural network for 3d molecular structures with specified structural and chemical properties. This ...

Feb 21, 2022 · -R. Müller, and K.T. Schütt. Inverse design of 3d molecular structures with conditional generative neural networks. Nature Communications 13, ...

Sep 10, 2021 · We propose a conditional generative neural network for 3d molecular structures with specified structural and chemical properties.

Sep 11, 2024 · In this thesis, we develop a conditional generative neural network for 3d molecules that respects the symmetries inherent to such structures. It ...

Feb 21, 2022 · Contains code to reproduce published results as well as links to the molecules generated in this work.

Nov 16, 2023 · The inverse design of novel molecules with a desirable optoelectronic property requires consideration of the vast chemical spaces associated ...