Papers citing Prediction of chemical reaction yields using deep learning
Modeling of the Crystallization Conditions for Organic Synthesis Product Purification Using Deep Learning
Electronics · 2022
Mantas Vaškevičius, Jurgita Kapočiūtė-Dzikienė, Liudas Šlepikas
Read original paper ↗ ·Discovering Circular Process Solutions through Automated Reaction Network Optimization
ACS Engineering Au · 2022
Jana M. Weber, Zhen Guo, Alexei A. Lapkin
Read original paper ↗ ·Machine Learning Applications for Chemical Reactions
Chemistry - An Asian Journal · 2022
Sanggil Park, Herim Han, Hyungjun Kim, Sunghwan Choi
Read original paper ↗ ·An Ensemble Structure and Physicochemical (SPOC) Descriptor for Machine‐Learning Prediction of Chemical Reaction and Molecular Properties
ChemPhysChem · 2022
Qi Yang, Yidi Liu, Junjie Cheng, Yao Li, Siyuan Liu, Yingdong Duan, Long Zhang, Sanzhong Luo
Read original paper ↗ ·Machine Learning for Chemical Reactivity: The Importance of Failed Experiments
Angewandte Chemie International Edition · 2022
Felix Strieth‐Kalthoff, Frederik Sandfort, Marius Kühnemund, Felix R. Schäfer, Herbert Kuchen, Frank Glorius
Read original paper ↗ ·Maschinelles Lernen zur Vorhersage chemischer Reaktivität: Die Bedeutung “gescheiterter” Experimente
Angewandte Chemie · 2022
Felix Strieth‐Kalthoff, Frederik Sandfort, Marius Kühnemund, Felix R. Schäfer, Herbert Kuchen, Frank Glorius
Read original paper ↗ ·Evaluation guidelines for machine learning tools in the chemical sciences
Nature Reviews Chemistry · 2022
Andreas Bender, Nadine Schneider, Marwin Segler, W. Patrick Walters, Ola Engkvist, Tiago Rodrigues
Read original paper ↗ ·GraphRXN: A Novel Representation for Reaction Prediction
Research Square · 2022
Baiqing Li, Shimin Su, Chan Zhu, Jie Lin, Xinyue Hu, Lebin Su, Zhunzhun Yu, Kuangbiao Liao, Hongming Chen
Read original paper ↗ ·Network search algorithms and scoring functions for advanced‐level computerized synthesis planning
Wiley Interdisciplinary Reviews Computational Molecular Science · 2022
Bartosz A. Grzybowski, Tomasz Badowski, Karol Molga, Sara Szymkuć
Read original paper ↗ ·A transfer learning approach for reaction discovery in small data situations using generative model
iScience · 2022
Sukriti Singh, Raghavan B. Sunoj
Read original paper ↗ ·Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction
Molecular Informatics · 2022
Simon Johansson, Hampus Gummesson Svensson, Esben Jannik Bjerrum, Alexander Schliep, Morteza Haghir Chehreghani, Christian Tyrchan, Ola Engkvist
Read original paper ↗ ·Extended Connectivity Fingerprints as a Chemical Reaction Representation for Enantioselective Organophosphorus-Catalyzed Asymmetric Reaction Prediction
ACS Omega · 2022
Ryosuke Asahara, Tomoyuki Miyao
Read original paper ↗ ·Artificial Intelligence for Retrosynthesis Prediction
Engineering · 2022
Yinjie Jiang, Yemin Yu, Ming Chai Kong, Yu Mei, Luotian Yuan, Zhengxing Huang, Kun Kuang, Zhihua Wang, Huaxiu Yao, James Zou, Connor W. Coley, Ying Wei
Read original paper ↗ ·Reaxtica: A knowledge-guided machine learning platform for fast and accurate reaction selectivity and yield prediction
ChemRxiv · 2022
Kangjie Lin, Junren Li, Haoyu Lin, Jianfeng Pei, Luhua Lai
Read original paper ↗ ·Reaxtica: A knowledge-guided machine learning platform for fast and accurate reaction selectivity and yield prediction
ChemRxiv · 2022
Kangjie Lin, Junren Li, Haoyu Lin, Jianfeng Pei, Luhua Lai
Read original paper ↗ ·Black-box optimization algorithms for chemical synthesis and reaction condition optimization
Scientia Sinica Chimica · 2022
Kexin Chen, Yaodong Yang, Bowen Wang, Jianye Hao, Guangyong Chen, Pheng‐Ann Heng
Read original paper ↗ ·Roadmap to Pharmaceutically Relevant Reactivity Models Leveraging High-Throughput Experimentation
ChemRxiv · 2022
Jessica Xu, Dipannita Kalyani, Thomas J. Struble, Spencer D. Dreher, Shane W. Krska, Stephen L. Buchwald, Klavs F. Jensen
Read original paper ↗ ·Bridging Chemical Knowledge and Machine Learning for Performance Prediction of Organic Synthesis
Chemistry - A European Journal · 2022
Shuo‐Qing Zhang, Li‐Cheng Xu, Shu‐Wen Li, João C. A. Oliveira, Xin Li, Lutz Ackermann, Xin Hong
Read original paper ↗ ·An automated method for graph‐based chemical space exploration and transition state finding
Journal of Computational Chemistry · 2022
Pablo Ramos‐Sánchez, Jeremy Noel Harvey, José A. Gámez
Read original paper ↗ ·Advancing molecular graphs with descriptors for the prediction of chemical reaction yields
Journal of Computational Chemistry · 2022
Dzvenymyra Yarish, Sofiya Garkot, Oleksandr O. Grygorenko, Dmytro S. Radchenko, Yurii S. Moroz, Oleksandr Gurbych
Read original paper ↗ ·Expediting Chemical Enhanced Oil Recovery Processes with Prediction of Chemical Reaction Yield Using Machine Learning
Venue not supplied by source · 2022
Ashutosh Kumar, Robin Marlar Rajendran
Read original paper ↗ ·Standardization of chemical compounds using language modeling
ChemRxiv · 2022
Miruna T. Cretu, Alessandra Toniato, Alain C. Vaucher, Amol Thakkar, Amin Debabeche, Teodoro Laino
Read original paper ↗ ·Exploring Deep Learning for Metalloporphyrins: Databases, Molecular Representations, and Model Architectures
Catalysts · 2022
An Su, Chengwei Zhang, Yuanbin She, Yun‐Fang Yang
Read original paper ↗ ·Generative Modeling to Predict Multiple Suitable Conditions for Chemical Reactions
Journal of Chemical Information and Modeling · 2022
Youngchun Kwon, Sun Kim, Youn-Suk Choi, Seokho Kang
Read original paper ↗ ·Machine-Learning-Assisted Design of Highly Tough Thermosetting Polymers
ACS Applied Materials & Interfaces · 2022
Yaxi Hu, Wenlin Zhao, Liquan Wang, Jiaping Lin, Lei Du
Read original paper ↗ ·Bayesian optimisation for additive screening and yieldimprovements in chemical reactions – beyond one-hot encodings
ChemRxiv · 2022
Bojana Ranković, Ryan‐Rhys Griffiths, Henry B. Moss, Philippe Schwaller
Read original paper ↗ ·Machine learning for the yield prediction of CO2 cyclization reaction catalyzed by the ionic liquids
Fuel · 2022
Jinya Li, Shuya Dong, Beibei An, Zhengkun Zhang, Yuanyuan Li, Li Wang, Jinglai Zhang
Read original paper ↗ ·Experimental and Computational Approaches to Sulfonated Poly(arylene ether sulfone) Synthesis Using Different Halogen Atoms at the Reactive Site
Membranes · 2022
Seol A Jang, Jung-Eun Cha, Seung Jae Moon, Justin Georg Albers, Min Ho Seo, Young Woo Choi, Jong Hak Kim
Read original paper ↗ ·ACCELERATING DRUG DISCOVERY BY HIGH-THROUGHPUT EXPERIMENTATION
Medicinal chemistry reviews · 2022
Jose R. Montero Bastidas, Abdellatif El Marrouni, Maria Irina Chiriac, Thomas J. Struble, Dipannita Kalyani
Read original paper ↗ ·Deep transfer learning for predicting frontier orbital energies of organic materials using small data and its application to porphyrin photocatalysts
Physical Chemistry Chemical Physics · 2023
An Su, Xin Zhang, Chengwei Zhang, Debo Ding, Yun‐Fang Yang, Keke Wang, Yuanbin She
Read original paper ↗ ·Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center
Research · 2023
Xiaorui Wang, Chang‐Yu Hsieh, Xiaodan Yin, Jike Wang, Yuquan Li, Yafeng Deng, Dejun Jiang, Zhenxing Wu, Hongyan Du, Hongming Chen, Yun Li, Huanxiang Liu, Yuwei Wang, Pei Luo, Tingjun Hou, Xiaojun Yao
Read original paper ↗ ·Prediction of product distribution using machine learning techniques
Computer-aided chemical engineering/Computer aided chemical engineering · 2023
Praveen Kumar Bommineni, Manohar Kakunuri, Sarat Babu Anne
Read original paper ↗ ·Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning
Digital Discovery · 2023
Alessandra Toniato, Jan P. Unsleber, Alain C. Vaucher, Thomas Weymuth, Daniel Probst, Teodoro Laino, Markus Reiher
Read original paper ↗ ·SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes
Digital Discovery · 2023
Jiahui Yu, Chengwei Zhang, Yingying Cheng, Yun‐Fang Yang, Yuanbin She, Fengfan Liu, Weike Su, An Su
Read original paper ↗ ·Synthesize in a Smart Way: A Brief Introduction to Intelligence and Automation in Organic Synthesis
Challenges and advances in computational chemistry and physics · 2023
Dian‐Zhao Lin, Guichun Fang, Kuangbiao Liao
Read original paper ↗ ·ConvPred : A deep learning‐based framework for predictions of potential organic reactions
AIChE Journal · 2023
Wenlong Wang, Qilei Liu, Yachao Dong, Jian Du, Qingwei Meng, Lei Zhang
Read original paper ↗ ·Machine Learning C–N Couplings: Obstacles for a General-Purpose Reaction Yield Prediction
ACS Omega · 2023
Martin Fitzner, Georg Wuitschik, Raffael Koller, Jean‐Michel Adam, Torsten Schindler
Read original paper ↗ ·A Review on Artificial Intelligence Enabled Design, Synthesis, and Process Optimization of Chemical Products for Industry 4.0
Processes · 2023
Chasheng He, Chengwei Zhang, Tengfei Bian, Kaixuan Jiao, Weike Su, Ke‐Jun Wu, An Su
Read original paper ↗ ·Group contribution-based property modeling for chemical product design: A perspective in the AI era
Fluid Phase Equilibria · 2023
Vipul Mann, Rafiqul Gani A, Venkat Venkatasubramanian
Read original paper ↗ ·Benchmark of general-purpose machine learning-based quantum mechanical method AIQM1 on reaction barrier heights
The Journal of Chemical Physics · 2023
Yuxinxin Chen, Yanchi Ou, Peikun Zheng, Yaohuang Huang, Fuchun Ge, Pavlo O. Dral
Read original paper ↗ ·Data intelligence for molecular science
Chinese Science Bulletin (Chinese Version) · 2023
Yanbo Li, Jun Jiang, Yi Luo
Read original paper ↗ ·Molecular Machine Learning for Chemical Catalysis: Prospects and Challenges
Accounts of Chemical Research · 2023
Sukriti Singh, Raghavan B. Sunoj
Read original paper ↗ ·Global reactivity models are impactful in industrial synthesis applications
Journal of Cheminformatics · 2023
Paulo Neves, Kelly J. McClure, Jonas Verhoeven, Natalia Dyubankova, Нугманов Рамиль Ирекович, Andrey Gedich, Sairam Menon, Zhicai Shi, Jörg K. Wegner
Read original paper ↗ ·Open data and algorithms for open science in AI-driven molecular informatics
Current Opinion in Structural Biology · 2023
Henning Otto Brinkhaus, Kohulan Rajan, Jonas Schaub, Achim Zielesny, Christoph Steinbeck
Read original paper ↗ ·RMechDB: A Public Database of Elementary Radical Reaction Steps
Journal of Chemical Information and Modeling · 2023
Mohammadamin Tavakoli, Yin Ting T. Chiu, Pierre Baldi, Annmarie G. Carlton, David L. Van Vranken
Read original paper ↗ ·Putting Chemical Knowledge to Work in Machine Learning for Reactivity
CHIMIA International Journal for Chemistry · 2023
Kjell Jorner
Read original paper ↗ ·A Brief Introduction to Chemical Reaction Optimization
Chemical Reviews · 2023
Connor J. Taylor, Alexander Pomberger, Kobi Felton, Rachel Grainger, Magda H. Barecka, Thomas William Chamberlain, Richard A. Bourne, Christopher N. Johnson, Alexei A. Lapkin
Read original paper ↗ ·Deep learning-driven automatic reconstruction of genome-scale metabolic networks
Research Square · 2023
Xiaoyi Liu, Hongpeng Yang, Chengwei Ai, Yijie Ding, Jijun Tang, Fei Guo
Read original paper ↗ ·Transformer Performance for Chemical Reactions: Analysis of Different Predictive and Evaluation Scenarios
Journal of Chemical Information and Modeling · 2023
Fernando Jaume-Santero, Alban Bornet, Alain Valery, Nona Naderi, David Vicente Alvarez, Dimitrios Proios, Anthony Yazdani, Colin Bournez, Thomas C. Fessard, Douglas Teodoro
Read original paper ↗ ·The Role of AI in Driving the Sustainability of the Chemical Industry
CHIMIA International Journal for Chemistry · 2023
Alessandra Toniato, Oliver Tobias Schilter, Teodoro Laino
Read original paper ↗ ·