Daniel Flam-Shepherd

Publication Activity (10 Years)

Years Active: 2020-2023
Publications (10 Years): 12

Top Topics

Message Passing

Reinforcement Learning

Top Venues

Mach. Learn. Sci. Technol.

Nat. Mach. Intell.

Publications

Daniel Flam-Shepherd, Kevin Zhu, Alán Aspuru-Guzik
Atom-by-atom protein generation and beyond with language models. CoRR (2023)
Daniel Flam-Shepherd, Alán Aspuru-Guzik
Language models can generate molecules, materials, and protein binding sites directly in three dimensions as XYZ, CIF, and PDB files. CoRR (2023)
Daniel Flam-Shepherd, Tony C. Wu, Xuemei Gu, Alba Cervera-Lierta, Mario Krenn, Alán Aspuru-Guzik
Learning interpretable representations of entanglement in quantum optics experiments using deep generative models. Nat. Mach. Intell. 4 (6) (2022)
Daniel Flam-Shepherd, Alexander Zhigalin, Alán Aspuru-Guzik
Scalable Fragment-Based 3D Molecular Design with Reinforcement Learning. CoRR (2022)
Daniel Flam-Shepherd, Tony C. Wu, Xuemei Gu, Alba Cervera-Lierta, Mario Krenn, Alán Aspuru-Guzik
Learning Interpretable Representations of Entanglement in Quantum Optics Experiments using Deep Generative Models. CoRR (2021)
Daniel Flam-Shepherd, Tony C. Wu, Alán Aspuru-Guzik
MPGVAE: improved generation of small organic molecules using message passing neural nets. Mach. Learn. Sci. Technol. 2 (4) (2021)
Matthew Choi, Daniel Flam-Shepherd, Thi Ha Kyaw, Alán Aspuru-Guzik
Learning quantum dynamics with latent neural ODEs. CoRR (2021)
Daniel Flam-Shepherd, Tony C. Wu, Pascal Friederich, Alán Aspuru-Guzik
Neural message passing on high order paths. Mach. Learn. Sci. Technol. 2 (4) (2021)
Daniel Flam-Shepherd, Kevin Zhu, Alán Aspuru-Guzik
Keeping it Simple: Language Models can learn Complex Molecular Distributions. CoRR (2021)
Daniel Flam-Shepherd, Tony C. Wu, Alán Aspuru-Guzik
Graph Deconvolutional Generation. CoRR (2020)
Tony C. Wu, Daniel Flam-Shepherd, Alán Aspuru-Guzik
Bayesian Variational Optimization for Combinatorial Spaces. CoRR (2020)
Daniel Flam-Shepherd, Tony C. Wu, Pascal Friederich, Alán Aspuru-Guzik
Neural Message Passing on High Order Paths. CoRR (2020)