Alignment is Key for Applying Diffusion Models to Retrosynthesis

Alignment is Key for Applying Diffusion Models to Retrosynthesis

27 May 2024

Severi Rissanen

Markus Heinonen

Arno Solin

Papers citing "Alignment is Key for Applying Diffusion Models to Retrosynthesis"

12 / 12 papers shown

Title
Improving Diffusion Models for Inverse Problems Using Optimal Posterior Covariance Xinyu Peng Ziyang Zheng Wenrui Dai Nuoqian Xiao Chenglin Li Junni Zou Hongkai Xiong DiffM 92 22 0 03 Feb 2024
Re-evaluating Retrosynthesis Algorithms with Syntheseus Krzysztof Maziarz Austin Tripp Guoqing Liu Megan Stanley Shufang Xie Piotr Gaiñski Philipp Seidl Marwin H. S. Segler ELM 47 14 0 30 Oct 2023
Practical and Asymptotically Exact Conditional Sampling in Diffusion Models Luhuan Wu Brian L. Trippe C. A. Naesseth David M. Blei John P. Cunningham DiffM 57 88 0 30 Jun 2023
FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning Songtao Liu Zhengkai Tu Minkai Xu Zuobai Zhang Lu Lin Rex Ying Jian Tang Peilin Zhao Dinghao Wu 58 13 0 30 Sep 2022
Diffusion Posterior Sampling for General Noisy Inverse Problems Hyungjin Chung Jeongsol Kim Michael T. McCann M. Klasky J. C. Ye DiffM 68 810 0 29 Sep 2022
DPM-Solver: A Fast ODE Solver for Diffusion Probabilistic Model Sampling in Around 10 Steps Cheng Lu Yuhao Zhou Fan Bao Jianfei Chen Chongxuan Li Jun Zhu DiffM 125 1,377 0 02 Jun 2022
MaskGIT: Masked Generative Image Transformer Huiwen Chang Han Zhang Lu Jiang Ce Liu William T. Freeman ViT 83 656 0 08 Feb 2022
RePaint: Inpainting using Denoising Diffusion Probabilistic Models Andreas Lugmayr Martin Danelljan Andrés Romero Feng Yu Radu Timofte Luc Van Gool DiffM 306 1,385 0 24 Jan 2022
Structured Denoising Diffusion Models in Discrete State-Spaces Jacob Austin Daniel D. Johnson Jonathan Ho Daniel Tarlow Rianne van den Berg DiffM 100 900 0 07 Jul 2021
Score-Based Generative Modeling through Stochastic Differential Equations Yang Song Jascha Narain Sohl-Dickstein Diederik P. Kingma Abhishek Kumar Stefano Ermon Ben Poole DiffM SyDa 248 6,293 0 26 Nov 2020
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits Mikolaj Sacha Mikolaj Blaz Piotr Byrski Paweł Dąbrowski-Tumański Mikołaj Chromiński Rafał Loska Pawel Wlodarczyk-Pruszynski Stanislaw Jastrzebski GNN 48 145 0 27 Jun 2020
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 80 730 0 06 Nov 2018