Graph Deconvolutional Generation. - Daniel Flam-Shepherd; Tony C. Wu; Alán Aspuru-Guzik (CoRR, 2020)

Bayesian Variational Optimization for Combinatorial Spaces. - Tony C. Wu; Daniel Flam-Shepherd; Alán Aspuru-Guzik (CoRR, 2020)

MPGVAE: improved generation of small organic molecules using message passing neural nets. - Daniel Flam-Shepherd; Tony C. Wu; Alán Aspuru-Guzik (Mach. Learn. Sci. Technol., 2021)

Neural message passing on high order paths. - Daniel Flam-Shepherd; Tony C. Wu; Pascal Friederich; Alán Aspuru-Guzik (Mach. Learn. Sci. Technol., 2021)

Learning interpretable representations of entanglement in quantum optics experiments using deep generative models. - Daniel Flam-Shepherd; Tony C. Wu; Xuemei Gu; Alba Cervera-Lierta; Mario Krenn; Alán Aspuru-Guzik (Nat. Mach. Intell., 2022)