Bridging the Gap between Chemical Reaction Pretraining and Conditional
Molecule Generation with a Unified Model

Bridging the Gap between Chemical Reaction Pretraining and Conditional Molecule Generation with a Unified Model

13 March 2023

Papers citing "Bridging the Gap between Chemical Reaction Pretraining and Conditional Molecule Generation with a Unified Model"

17 / 17 papers shown

Title
Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design Wenhao Gao Rocío Mercado Connor W. Coley 53 58 0 12 Oct 2021
Top-N: Equivariant set and graph generation without exchangeability Clément Vignac P. Frossard BDL 105 34 0 05 Oct 2021
Chemical-Reaction-Aware Molecule Representation Learning Hongwei Wang Weijian Li Xiaomeng Jin Kyunghyun Cho Heng Ji Jiawei Han Martin D. Burke 132 60 0 21 Sep 2021
Barking up the right tree: an approach to search over molecule synthesis DAGs John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 79 56 0 21 Dec 2020
Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks P. Schwaller Daniel Probst Alain C. Vaucher Vishnu H. Nair D. Kreutter Teodoro Laino J. Reymond 193 231 0 09 Dec 2020
Domain-Specific Language Model Pretraining for Biomedical Natural Language Processing Yu Gu Robert Tinn Hao Cheng Michael R. Lucas Naoto Usuyama Xiaodong Liu Tristan Naumann Jianfeng Gao Hoifung Poon LM&MA AI4CE 74 1,763 0 31 Jul 2020
Pretrained Transformers Improve Out-of-Distribution Robustness Dan Hendrycks Xiaoyuan Liu Eric Wallace Adam Dziedzic R. Krishnan D. Song OOD 185 434 0 13 Apr 2020
Momentum Contrast for Unsupervised Visual Representation Learning Kaiming He Haoqi Fan Yuxin Wu Saining Xie Ross B. Girshick SSL 196 12,074 0 13 Nov 2019
Dynamic Graph Message Passing Networks Li Zhang Dan Xu Anurag Arnab Philip Torr GNN 50 138 0 19 Aug 2019
ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations Ksenia Korovina Sailun Xu Kirthevasan Kandasamy Willie Neiswanger Barnabás Póczós J. Schneider Eric Xing 92 122 0 05 Aug 2019
A Model to Search for Synthesizable Molecules John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 54 109 0 12 Jun 2019
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models Daniil Polykovskiy Alexander Zhebrak Benjamín Sánchez-Lengeling Sergey Golovanov Oktai Tatanov ... Simon Johansson Hongming Chen Sergey I. Nikolenko Alán Aspuru-Guzik Alex Zhavoronkov ELM 257 650 0 29 Nov 2018
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 103 739 0 06 Nov 2018
BERT: Pre-training of Deep Bidirectional Transformers for Language Understanding Jacob Devlin Ming-Wei Chang Kenton Lee Kristina Toutanova VLM SSL SSeg 1.7K 94,770 0 11 Oct 2018
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network Wengong Jin Connor W. Coley Regina Barzilay Tommi Jaakkola 65 274 0 13 Sep 2017
Attention Is All You Need Ashish Vaswani Noam M. Shazeer Niki Parmar Jakob Uszkoreit Llion Jones Aidan Gomez Lukasz Kaiser Illia Polosukhin 3DV 687 131,526 0 12 Jun 2017
Billion-scale similarity search with GPUs Jeff Johnson Matthijs Douze Hervé Jégou 257 3,721 0 28 Feb 2017

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