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Constrained synthesizability is an unaddressed challenge in generative molecular design.
Computer-assisted design of complex organic syntheses: Pathways for molecular synthesis can be devised with a computer and equipment for graphical communication
Elias James Corey and W Todd Wipke · 1969
Earlier work this paper cites.
Smiles, a chemical language and information system. 1. introduction to methodology and encoding rules
David Weininger · 1988
Earlier work this paper cites.
Starting material oriented retrosynthetic analysis in the lhasa program. 1. general description
A Peter Johnson, Chris Marshall, and Philip N Judson · 1992
Earlier work this paper cites.
Self-improving reactive agents based on reinforcement learning, planning and teaching
Long-Ji Lin · 1992
Earlier work this paper cites.
Policy invariance under reward transformations: Theory and application to reward shaping
Andrew Y Ng, Daishi Harada, and Stuart Russell · 1999
Earlier work this paper cites.
Synopsis: synthesize and optimize system in silico
H Maarten Vinkers, Marc R de Jonge, Frederik FD Daeyaert, Jan Heeres, Lucien MH Koymans, Joop H van Lenthe, Paul J Lewi, Henk Timmerman, Koen Van Aken, and Paul AJ Janssen · 2003
Earlier work this paper cites.
Autodock vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
Oleg Trott and Arthur J Olson · 2010
Earlier work this paper cites.
Dogs: reaction-driven de novo design of bioactive compounds
Markus Hartenfeller, Heiko Zettl, Miriam Walter, Matthias Rupp, Felix Reisen, Ewgenij Proschak, Sascha Weggen, Holger Stark, and Gisbert Schneider · 2012
Earlier work this paper cites.
Quantifying the chemical beauty of drugs
G Richard Bickerton, Gaia V Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L Hopkins · 2012
Earlier work this paper cites.
The influence of lipophilicity in drug discovery and design
John A Arnott and Sonia Lobo Planey · 2012
Earlier work this paper cites.
Zinc 15–ligand discovery for everyone
Teague Sterling and John J Irwin · 2015
Earlier work this paper cites.
Fast, accurate, and reliable molecular docking with quickvina 2
Amr Alhossary, Stephanus Daniel Handoko, Yuguang Mu, and Chee-Keong Kwoh · 2015
Earlier work this paper cites.
Computer-assisted synthetic planning: the end of the beginning
Sara Szymkuć, Ewa P Gajewska, Tomasz Klucznik, Karol Molga, Piotr Dittwald, Michał Startek, Michał Bajczyk, and Bartosz A Grzybowski · 2016
Earlier work this paper cites.
Retrosynthetic reaction prediction using neural sequence-to-sequence models
Bowen Liu, Bharath Ramsundar, Prasad Kawthekar, Jade Shi, Joseph Gomes, Quang Luu Nguyen, Stephen Ho, Jack Sloane, Paul Wender, and Vijay Pande · 2017
Earlier work this paper cites.
Neural-symbolic machine learning for retrosynthesis and reaction prediction
Marwin HS Segler and Mark P Waller · 2017
Earlier work this paper cites.
Computer-assisted retrosynthesis based on molecular similarity
Connor W Coley, Luke Rogers, William H Green, and Klavs F Jensen · 2017
Earlier work this paper cites.
Hindsight experience replay
Marcin Andrychowicz, Filip Wolski, Alex Ray, Jonas Schneider, Rachel Fong, Peter Welinder, Bob McGrew, Josh Tobin, OpenAI Pieter Abbeel, and Wojciech Zaremba · 2017
Earlier work this paper cites.
Smiles enumeration as data augmentation for neural network modeling of molecules
Esben Jannik Bjerrum · 2017
Earlier work this paper cites.
Planning chemical syntheses with deep neural networks and symbolic ai
Marwin HS Segler, Mike Preuss, and Mark P Waller · 2018
Earlier work this paper cites.
Divergent strategy in natural product total synthesis
Lei Li, Zhuang Chen, Xiwu Zhang, and Yanxing Jia · 2018
Earlier work this paper cites.
Controlling an organic synthesis robot with machine learning to search for new reactivity
Jarosław M Granda, Liva Donina, Vincenza Dragone, De-Liang Long, and Leroy Cronin · 2018
Earlier work this paper cites.
Chematica: a story of computer code that started to think like a chemist
Bartosz A Grzybowski, Sara Szymkuć, Ewa P Gajewska, Karol Molga, Piotr Dittwald, Agnieszka Wołos, and Tomasz Klucznik · 2018
Earlier work this paper cites.
Umap: Uniform manifold approximation and projection for dimension reduction
Leland McInnes, John Healy, and James Melville · 2018
Earlier work this paper cites.
A robotic platform for flow synthesis of organic compounds informed by ai planning
Connor W Coley, Dale A Thomas III, Justin AM Lummiss, Jonathan N Jaworski, Christopher P Breen, Victor Schultz, Travis Hart, Joshua S Fishman, Luke Rogers, Hanyu Gao, et al · 2019
Earlier work this paper cites.
A retrosynthetic analysis algorithm implementation
Ian A Watson, Jibo Wang, and Christos A Nicolaou · 2019
Earlier work this paper cites.
A model to search for synthesizable molecules
John Bradshaw, Brooks Paige, Matt J Kusner, Marwin Segler, and José Miguel Hernández-Lobato · 2019
Earlier work this paper cites.
Language models are unsupervised multitask learners
Alec Radford, Jeffrey Wu, Rewon Child, David Luan, Dario Amodei, Ilya Sutskever, et al · 2019
Earlier work this paper cites.
Hindsight policy gradients
Paulo Rauber, Avinash Ummadisingu, Filipe Mutz, and Jürgen Schmidhuber · 2019
Earlier work this paper cites.
The logic of translating chemical knowledge into machine-processable forms: a modern playground for physical-organic chemistry
Karol Molga, Ewa P Gajewska, Sara Szymkuć, and Bartosz A Grzybowski · 2019
Cited alongside, same era.
The synthesizability of molecules proposed by generative models
Wenhao Gao and Connor W Coley · 2020
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Aizynthfinder: a fast, robust and flexible open-source software for retrosynthetic planning
Samuel Genheden, Amol Thakkar, Veronika Chadimová, Jean-Louis Reymond, Ola Engkvist, and Esben Bjerrum · 2020
Cited alongside, same era.
Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
Philippe Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H Nair, Rico Andreas Haeuselmann, Riccardo Pisoni, Costas Bekas, Anna Iuliano, and Teodoro Laino · 2020
Cited alongside, same era.
Synthetic connectivity, emergence, and self-regeneration in the network of prebiotic chemistry
Agnieszka Wołos, Rafał Roszak, Anna Żądło-Dobrowolska, Wiktor Beker, Barbara Mikulak-Klucznik, Grzegorz Spólnik, Mirosław Dygas, Sara Szymkuć, and Bartosz A Grzybowski · 2020
Retrosynthesis prediction using an end-to-end graph generative architecture for molecular graph editing
Weihe Zhong, Ziduo Yang, and Calvin Yu-Chian Chen · 2023
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Retrosynthetic planning with dual value networks
Guoqing Liu, Di Xue, Shufang Xie, Yingce Xia, Austin Tripp, Krzysztof Maziarz, Marwin Segler, Tao Qin, Zongzhang Zhang, and Tie-Yan Liu · 2023
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Late-stage functionalization for improving drug-like molecular properties
Nathan J Castellino, Andrew P Montgomery, Jonathan J Danon, and Michael Kassiou · 2023
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Mamba: Linear-time sequence modeling with selective state spaces
Albert Gu and Tri Dao · 2023
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Pubchem 2023 update
Sunghwan Kim, Jie Chen, Tiejun Cheng, Asta Gindulyte, Jia He, Siqian He, Qingliang Li, Benjamin A Shoemaker, Paul A Thiessen, Bo Yu, et al · 2023
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alphaXiv searches the wider corpus for related work and actual follow-ups.
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Cited alongside, same era.
Retro*: learning retrosynthetic planning with neural guided a* search
Binghong Chen, Chengtao Li, Hanjun Dai, and Le Song · 2020
Cited alongside, same era.
Barking up the right tree: an approach to search over molecule synthesis dags
John Bradshaw, Brooks Paige, Matt J Kusner, Marwin Segler, and José Miguel Hernández-Lobato · 2020
Cited alongside, same era.
Chembo: Bayesian optimization of small organic molecules with synthesizable recommendations
Ksenia Korovina, Sailun Xu, Kirthevasan Kandasamy, Willie Neiswanger, Barnabas Poczos, Jeff Schneider, and Eric Xing · 2020
Cited alongside, same era.
Learning to navigate the synthetically accessible chemical space using reinforcement learning
Sai Krishna Gottipati, Boris Sattarov, Sufeng Niu, Yashaswi Pathak, Haoran Wei, Shengchao Liu, Simon Blackburn, Karam Thomas, Connor Coley, Jian Tang, et al · 2020
Cited alongside, same era.
Molecular design in synthetically accessible chemical space via deep reinforcement learning
Julien Horwood and Emmanuel Noutahi · 2020
Cited alongside, same era.
Computational planning of the synthesis of complex natural products
Barbara Mikulak-Klucznik, Patrycja Gołębiowska, Alison A Bayly, Oskar Popik, Tomasz Klucznik, Sara Szymkuć, Ewa P Gajewska, Piotr Dittwald, Olga Staszewska-Krajewska, Wiktor Beker, et al · 2020
Cited alongside, same era.
Generating multibillion chemical space of readily accessible screening compounds
Oleksandr O Grygorenko, Dmytro S Radchenko, Igor Dziuba, Alexander Chuprina, Kateryna E Gubina, and Yurii S Moroz · 2020
Cited alongside, same era.
Krzysztof Maziarz, Austin Tripp, Guoqing Liu, Megan Stanley, Shufang Xie, Piotr Gaiński, Philipp Seidl, and Marwin Segler · 2023
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Vina-gpu 2.1: towards further optimizing docking speed and precision of autodock vina and its derivatives
Shidi Tang, Ji Ding, Xiangyu Zhu, Zheng Wang, Haitao Zhao, and Jiansheng Wu · 2023
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Potent clpp agonists with anticancer properties bind with improved structural complementarity and alter the mitochondrial n-terminome
Mark F Mabanglo, Keith S Wong, Marim M Barghash, Elisa Leung, Stephanie HW Chuang, Afshan Ardalan, Emily M Majaesic, Cassandra J Wong, Shen Zhang, Henk Lang, et al · 2023
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Ai-powered therapeutic target discovery
Frank W Pun, Ivan V Ozerov, and Alex Zhavoronkov · 2023
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Machine learning-aided generative molecular design
Yuanqi Du, Arian R Jamasb, Jeff Guo, Tianfan Fu, Charles Harris, Yingheng Wang, Chenru Duan, Pietro Liò, Philippe Schwaller, and Tom L Blundell · 2024
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Self-driving laboratories for chemistry and materials science
Gary Tom, Stefan P Schmid, Sterling G Baird, Yang Cao, Kourosh Darvish, Han Hao, Stanley Lo, Sergio Pablo-García, Ella M Rajaonson, Marta Skreta, et al · 2024
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Delocalized, asynchronous, closed-loop discovery of organic laser emitters
Felix Strieth-Kalthoff, Han Hao, Vandana Rathore, Joshua Derasp, Théophile Gaudin, Nicholas H Angello, Martin Seifrid, Ekaterina Trushina, Mason Guy, Junliang Liu, et al · 2024
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Highly parallel optimisation of nickel-catalysed suzuki reactions through automation and machine intelligence
Joshua W Sin, Siu Lun Chau, Ryan P Burwood, Kurt Püntener, Raphael Bigler, and Philippe Schwaller · 2024
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Generative artificial intelligence for navigating synthesizable chemical space
Wenhao Gao, Shitong Luo, and Connor W Coley · 2024
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Generative ai for designing and validating easily synthesizable and structurally novel antibiotics
Kyle Swanson, Gary Liu, Denise B Catacutan, Autumn Arnold, James Zou, and Jonathan M Stokes · 2024
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Rgfn: Synthesizable molecular generation using gflownets
Michał Koziarski, Andrei Rekesh, Dmytro Shevchuk, Almer van der Sloot, Piotr Gaiński, Yoshua Bengio, Cheng-Hao Liu, Mike Tyers, and Robert A Batey · 2024
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Synflownet: Towards molecule design with guaranteed synthesis pathways
Miruna Cretu, Charles Harris, Julien Roy, Emmanuel Bengio, and Pietro Liò · 2024
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Projecting molecules into synthesizable chemical spaces
Shitong Luo, Wenhao Gao, Zuofan Wu, Jian Peng, Connor W Coley, and Jianzhu Ma · 2024
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Synthformer: Equivariant pharmacophore-based generation of molecules for ligand-based drug design
Zygimantas Jocys, Henriette MG Willems, and Katayoun Farrahi · 2024
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Generative flows on synthetic pathway for drug design
Seonghwan Seo, Minsu Kim, Tony Shen, Martin Ester, Jinkyoo Park, Sungsoo Ahn, and Woo Youn Kim · 2024
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Aizynth impact on medicinal chemistry practice at astrazeneca
Jason D Shields, Rachel Howells, Gillian Lamont, Yin Leilei, Andrew Madin, Christopher E Reimann, Hadi Rezaei, Tristan Reuillon, Bryony Smith, Clare Thomson, et al · 2024
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Computational synthesis design for controlled degradation and revalorization
Anna Żądło-Dobrowolska, Karol Molga, Olga O Kolodiazhna, Sara Szymkuć, Martyna Moskal, Rafał Roszak, and Bartosz A Grzybowski · 2024
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Double-ended synthesis planning with goal-constrained bidirectional search
Kevin Yu, Jihye Roh, Ziang Li, Wenhao Gao, Runzhong Wang, and Connor W Coley · 2024
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Retrosynthesis prediction with an iterative string editing model
Yuqiang Han, Xiaoyang Xu, Chang-Yu Hsieh, Keyan Ding, Hongxia Xu, Renjun Xu, Tingjun Hou, Qiang Zhang, and Huajun Chen · 2024
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Aizynthfinder 4.0: developments based on learnings from 3 years of industrial application
Lakshidaa Saigiridharan, Alan Kai Hassen, Helen Lai, Paula Torren-Peraire, Ola Engkvist, and Samuel Genheden · 2024
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Evolutionary retrosynthetic route planning [research frontier]
Yan Zhang, Xiao He, Shuanhu Gao, Aimin Zhou, and Hao Hao · 2024
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nach0: Multimodal natural and chemical languages foundation model
Micha Livne, Zulfat Miftahutdinov, Elena Tutubalina, Maksim Kuznetsov, Daniil Polykovskiy, Annika Brundyn, Aastha Jhunjhunwala, Anthony Costa, Alex Aliper, Alán Aspuru-Guzik, et al · 2024
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Machine learning guided aqfep: A fast and efficient absolute free energy perturbation solution for virtual screening
Jordan E Crivelli-Decker, Zane Beckwith, Gary Tom, Ly Le, Sheenam Khuttan, Romelia Salomon-Ferrer, Jackson Beall, Rafael Gómez-Bombarelli, and Andrea Bortolato · 2024
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