Daniel Flam-Shepherd

13 papers Journal 12

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