A graph-convolutional neural network model for the prediction of chemical reactivity
Coley, Connor W., Jin, Wengong, Rogers, Luke, Jamison, Timothy F., Jaakkola, Tommi S., Green, William H., Barzilay, Regina, Jensen, Klavs F.·2019·Chemical Science
Cited by (679)
Items 301–400 of 679
- Repurposing quantum chemical descriptor datasets for on-the-fly generation of informative reaction representations: application to hydrogen atom transfer reactionsJavier Emilio Alfonso Ramos, Rebecca M. Neeser, Thijs Stuyver · 2024 · Digital Discovery
- Deep reinforcement learning enables conceptual design of processes for separating azeotropic mixtures without prior knowledgeQuirin Göttl, Jonathan Pirnay, Jakob Burger, Dominik G. Grimm · 2024 · Computers & Chemical Engineering
- Multiclass Disease Classification from Microbial Whole-Community MetagenomesSaad M. Khan, Libusha Kelly · 2019 · Pacific Symposium on Biocomputing (PSB)
- Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines listHanyu Gao, Connor W. Coley, Thomas J. Struble, Linyan Li, Yujie Qian, William H. Green, Klavs F. Jensen · 2020 · Reaction Chemistry & Engineering
- A graph-convolutional neural network for addressing small-scale reaction predictionYejian Wu, Chengyun Zhang, Ling Wang, Hongliang Duan · 2021 · Chemical Communications
- Holistic evaluation of biodegradation pathway prediction: assessing multi-step reactions and intermediate productsJason Y. C. Tam, Tim Lorsbach, Sebastian Schmidt, Jörg Simon Wicker · 2021 · Journal of Cheminformatics
- Advances in relaxation and memory effects of magnetic nanoparticles for biomedical applicationsPinki Singh, Nisha Shankhwar, Aditi Nachnani, Prashant Kumar Singh, Upendra Kumar, Satyendra Singh, Chandan Upadhyay · 2025 · Progress in Materials Science
- A Perspective on the Impact of Process Systems Engineering on Reaction EngineeringKaushik Sivaramakrishnan, Anjana Puliyanda, Dereje Tamiru Tefera, Ajay Ganesh, Sushmitha Thirumalaivasan, Vinay Prasad · 2019 · Industrial & Engineering Chemistry Research
- Prediction of material property using optimized augmented graph-attention layer in GNNV. Sathana, M. Mathumathi, K. Makanyadevi · 2022 · Materials Today Proceedings
- S N Ar Regioselectivity Predictions: Machine Learning Triggering DFT Reaction Modeling through Statistical ThresholdYanfei Guan, Taegyo Lee, Ke Wang, Shu Yu, James Christopher McWilliams · 2023 · Journal of Chemical Information and Modeling
- TS‐tools: Rapid and automated localization of transition states based on a textual reaction SMILES inputThijs Stuyver · 2024 · Journal of Computational Chemistry
- Costless Performance Improvement in Machine Learning for Graph-Based Molecular AnalysisGyoung S. Na, Hyun Woo Kim, Hyunju Chang · 2020 · Journal of Chemical Information and Modeling
- Tree Structure-Aware Graph Representation Learning via Integrated Hierarchical Aggregation and Relational Metric LearningZiyue Qiao, Pengyang Wang, Yanjie Fu, Yi Du, Pengfei Wang, Yuanchun Zhou · 2020 · Proceedings
- Explainable graph neural networks for organic cagesQi Yuan, Filip Szczypiński, Kim E. Jelfs · 2022 · Digital Discovery
- Passenger Flow Prediction of Scenic Spot Using a GCN–RNN ModelZhijie Xu, Liyan Hou, Yueying Zhang, Jianqin Zhang · 2022 · Sustainability
- Role of Artificial Neural Networks in Pharmaceutical SciencesTalasila Bhanu Teja, Mahendran Sekar, T. P. Pallavi, Sivamma Mettu, Talasila Eswara Gopala Krishna Murthy, Nur Najihah Izzati Mat Rani, Pallaval Veera Bramhachari, Srinivasa Reddy Bonam · 2022 · Journal of Young Pharmacists
- Reproducing the invention of a named reaction: zero-shot prediction of unseen chemical reactionsAn Su, Xinqiao Wang, Ling Wang, Chengyun Zhang, Yejian Wu, Xinyi Wu, Qingjie Zhao, Hongliang Duan · 2022 · Physical Chemistry Chemical Physics
- TranScreen: Transfer Learning on Graph-Based Anti-Cancer Virtual Screening ModelMilad Salem, Aminollah Khormali, Arash Keshavarzi Arshadi, Julia Webb, Jiann Shiun Yuan · 2020 · Big Data and Cognitive Computing
- SPEX: A Generic Framework for Enhancing Neural Social RecommendationHui Li, Lianyun Li, Guipeng Xv, Chen Lin, Ke Li, Bingchuan Jiang · 2021 · ACM Transactions on Information Systems
- Enhancing chemistry-intuitive feature learning to improve prediction performance of optical propertiesMing Sun, Caixia Fu, Haoming Su, Ruyue Xiao, Chaojie Shi, Zhiyun Lu, Xuemei Pu · 2024 · Chemical Science
- Data-Driven Learning Systems for Chemical Reaction Prediction: An Analysis of Recent ApproachesPhilippe Schwaller, Teodoro Laino · 2019 · ACS symposium series
- ReactionT5: a pre-trained transformer model for accurate chemical reaction prediction with limited dataSagawa, Tatsuya, Kojima, Ryosuke · 2025 · Journal of Cheminformatics
- Graph Fuzzy System for the Whole Graph Prediction: Concepts, Models, and AlgorithmsFuping Hu, Zhaohong Deng, Guanjin Wang, Zhenping Xie, Kup‐Sze Choi, Shitong Wang · 2023 · IEEE Transactions on Fuzzy Systems
- Tactics analysis and evaluation of women football team based on convolutional neural networkLechuan Shen, Zhongquan Tan, Zekun Li, Qikun Li, Guoqin Jiang · 2024 · Scientific Reports
- From Latent Dynamics to Meaningful RepresentationsDedi Wang, Yihang Wang, Luke Evans, Pratyush Tiwary · 2024 · Journal of Chemical Theory and Computation
- Investigating the reliability and interpretability of machine learning frameworks for chemical retrosynthesisFriedrich Hastedt, Rowan M. Bailey, Klaus Hellgardt, Sophia N. Yaliraki, Ehecatl Antonio del Rio‐Chanona, Dongda Zhang · 2024 · Digital Discovery
- Computer‐Aided Synthesis Planning (CASP) and Machine Learning: Optimizing Chemical Reaction ConditionsHan Yu, Mingjing Deng, Ke Liu, Jia Chen, Yuting Wang, Yongsong Xu, Longyang Dian · 2024 · Chemistry - A European Journal
- Graph Attention Network in Microwave Imaging for Anomaly LocalizationAhmed Al-Saffar, Lei Guo, Amin M Abbosh · 2021 · IEEE Journal of Electromagnetics RF and Microwaves in Medicine and Biology
- Statistical physics of network structure and information dynamicsArsham Ghavasieh, Manlio De Domenico · 2021 · Journal of Physics Complexity
- Revisiting the Role of Heterophily in Graph Representation Learning: An Edge Classification PerspectiveJincheng Huang, Ping Li, Rui Huang, Na Chen, Acong Zhang · 2023 · ACM Transactions on Knowledge Discovery from Data
- Scaffold‐Directed Face Selectivity Machine‐Learned from Vectors of Non‐covalent InteractionsMartyna Moskal, Wiktor Beker, Sara Szymkuć, Bartosz A. Grzybowski · 2021 · Angewandte Chemie
- Tap water fingerprinting using a convolutional neural network built from images of the coffee-ring effectXiaoyan Li, Alyssa R. Sanderson, Selett S. Allen, Rebecca H. Lahr · 2019 · The Analyst
- Forecasting vaping health risks through neural network model prediction of flavour pyrolysis reactionsAkihiro Kishimoto, Dan Wu, Donal F. O’Shea · 2024 · Scientific Reports
- Reproducing Reaction Mechanisms with Machine‐Learning Models Trained on a Large‐Scale Mechanistic DatasetJoonyoung F. Joung, Mun Hong Fong, Jihye Roh, Zhengkai Tu, John Bradshaw, Connor W. Coley · 2024 · Angewandte Chemie International Edition
- Derivatization Design of Synthetically Accessible Space for Optimization: In Silico Synthesis vs Deep Generative DesignGergely M. Makara, László Kovács, István Szabó, Gábor Pőcze · 2021 · ACS Medicinal Chemistry Letters
- From theory to experiment: transformer-based generation enables rapid discovery of novel reactionsXinqiao Wang, Chuansheng Yao, Yun Zhang, Jiahui Yu, Haoran Qiao, Chengyun Zhang, Yejian Wu, Renren Bai, Hongliang Duan · 2022 · Journal of Cheminformatics
- Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planningAlessandra Toniato, Jan P. Unsleber, Alain C. Vaucher, Thomas Weymuth, Daniel Probst, Teodoro Laino, Markus Reiher · 2023 · Digital Discovery
- Decomposing Chemical Space: Applications to the Machine Learning of Atomic EnergiesFrederik Ørsted Kjeldal, Janus Juul Eriksen · 2023 · Journal of Chemical Theory and Computation
- Deep transfer learning for predicting frontier orbital energies of organic materials using small data and its application to porphyrin photocatalystsAn Su, Xin Zhang, Chengwei Zhang, Debo Ding, Yun‐Fang Yang, Keke Wang, Yuanbin She · 2023 · Physical Chemistry Chemical Physics
- Artificial Intelligence in Computational and Materials Chemistry: Prospects and LimitationsDavid B. Olawade, Oluwaseun Fapohunda, Sunday Oluwadamilola Usman, Abiola D. Akintayo, Ayokunle Olalekan Ige, Yemi Adekola Adekunle, Adedapo Oluwasanu Adeola · 2025 · Chemistry Africa
- Adding machine learning to the polymer reaction engineering toolboxKiarash Farajzadehahary, Shaghayegh Hamzehlou, Nicholas Ballard · 2025 · Progress in Polymer Science
- Predictive Molecular Models for Charged Materials Systems: From Energy Materials to BiomacromoleculesKyeong‐Jun Jeong, Seungwon Jeong, Sangmin Lee, Chang Yun Son · 2022 · Advanced Materials
- The way to AI-controlled synthesis: how far do we need to go?Wei Wang, Yingwei Liu, Zheng Wang, Ge‐Fei Hao, Baoan Song · 2022 · Chemical Science
- Co‐crystal Prediction by Artificial Neural Networks**Jan‐Joris Devogelaer, Hugo Meekes, Paul Tinnemans, Elias Vlieg, R. De Gelder · 2020 · Angewandte Chemie
- Machine learning modelling of chemical reaction characteristics: yesterday, today, tomorrowTimur Madzhidov, Assima Rakhimbekova, Valentina A. Afonina, Timur Rustemovich Gimadiev, Ravil N. Mukhametgaleev, Нугманов Рамиль Ирекович, Igor I. Baskin, Alexandre A. Varnek · 2021 · Mendeleev Communications
- Named-Entity Recognition in Sports Field Based on a Character-Level Graph Convolutional NetworkXieraili Seti, Aishan Wumaier, Tuergen Yibulayin, Diliyaer Paerhati, Lulu Wang, Alimu Saimaiti · 2020 · Information
- Graph convolutional networks of reconstructed graph structure with constrained Laplacian rankMengmeng Zhan, Jiangzhang Gan, Guangquan Lu, Yingying Wan · 2020 · Multimedia Tools and Applications
- Computer‐assisted synthetic planning considering reaction kinetics based on transition state automated generation methodQilei Liu, Kun Tang, Lei Zhang, Jian Du, Qingwei Meng · 2023 · AIChE Journal
- DCIM-GCN: Digital Computing-in-Memory Accelerator for Graph Convolutional NetworkYufei Ma, Yikan Qiu, Wentao Zhao, Guoxiang Li, Meng Wu, Tianyu Jia, Le Ye, Ru Huang · 2024 · IEEE Transactions on Circuits and Systems I Regular Papers
- ANI/EFP: Modeling Long-Range Interactions in ANI Neural Network with Effective Fragment PotentialsShahed Haghiri, Claudia Viquez Rojas, Sriram Bhat, Olexandr Isayev, Lyudmila V. Slipchenko · 2024 · Journal of Chemical Theory and Computation
- molli: A General Purpose Python Toolkit for Combinatorial Small Molecule Library Generation, Manipulation, and Feature ExtractionAlexander S. Shved, Blake E. Ocampo, Elena S. Burlova, Casey L. Olen, N. Ian Rinehart, Scott E. Denmark · 2024 · Journal of Chemical Information and Modeling
- Expanding Materials Selection Via Transfer Learning for High-Temperature Oxide SelectionZachary D. McClure, Alejandro H. Strachan · 2020 · JOM
- Can AI Help Improve Water Quality? Towards the Prediction of Degradation of Micropollutants in Wastewater.Hiroko Satoh, Jasmin Hafner, Jürg Hutter, Kathrin Fenner · 2023 · CHIMIA International Journal for Chemistry
- Outlook: How I Learned to Love Machine Learning (A Personal Perspective on Machine Learning in Process Systems Engineering)Víctor M. Zavala · 2023 · Industrial & Engineering Chemistry Research
- Autonome Entdeckung in den chemischen Wissenschaften, Teil I: FortschrittConnor W. Coley, Natalie S. Eyke, Klavs F. Jensen · 2019 · Angewandte Chemie
- Essential Step Toward Mining Big Polymer Data: PolyName2Structure, Mapping Polymer Names to StructuresChieh Lin, Peihua Wang, Yi Hsiao, Yi‐Tsu Chan, Amanda C. Engler, Jed W. Pitera, Daniel P. Sanders, Joy Y. Cheng, Yufeng Jane Tseng · 2020 · ACS Applied Polymer Materials
- Exploring different computational approaches for effective diagnosis of breast cancerAnuradha., Navneeta Bharadvaja · 2022 · Progress in Biophysics and Molecular Biology
- Synthetically Accessible Virtual Inventory (SAVI)Hitesh Patel, Wolf Dietrich Ihlenfeldt, Philip Neville Judson, Yurii S. Moroz, Yuri Pevzner, Megan L. Peach, Nadya I. Tarasova, Marc C. Nicklaus · 2020 · ChemRxiv
- Utility of Femtosecond Transient Absorption Spectroscopy for Designing Next-Generation Optical MaterialsSunil Kumar Patel, E. Siva Subramaniam Iyer · 2025 · ACS Applied Optical Materials
- Chemistry-informed deep learning model for predicting stereoselectivity and absolute configuration in asymmetric hydrogenationCheng Li, Pan‐Lin Shao, Jiahui Lv, Hongjun Xiao, Yanping Sun, Jingkai Yang, Ziyi Xu, Mingkun Lv, Guanghui Wang, Songlin Zhao et al. · 2025 · Nature Computational Science
- Materials property prediction using feature selection based machine learning techniqueK. Valli Priyadharshini, A. Vijay, K. Swaminathan, T. Avudaiappan, V Banupriya · 2022 · Materials Today Proceedings
- High-Throughput Screening of Promising Redox-Active Molecules with MolGATMesfin Diro Chaka, Chernet Amente Geffe, Álex Rodríguez, Nicola Seriani, Qin Wu, Yedilfana Setarge Mekonnen · 2023 · ACS Omega
- Reaction Space Charting as a Tool in Organic Chemistry Research and DevelopmentEloy Lozano Baró, Pau Nadal Rodríguez, Jordi Juárez‐Jiménez, Ouldouz Ghashghaei, Rodolfo Lavilla · 2024 · Advanced Synthesis & Catalysis
- AutoGGN: A gene graph network AutoML tool for multi-omics researchLei Zhang, Wen Shen, Ping Li, Chi Xu, Denghui Liu, Wenjun He, Zhimeng Xu, Deyong Wang, Chenyi Zhang, Hualiang Jiang et al. · 2021 · Artificial Intelligence in the Life Sciences
- Transformer-based multitask learning for reaction prediction under low-resource circumstancesHaoran Qiao, Yejian Wu, Yun Zhang, Chengyun Zhang, Xinyi Wu, Zhipeng Wu, Qingjie Zhao, Xinqiao Wang, Huiyu Li, Hongliang Duan · 2022 · RSC Advances
- Relation Extraction with Self-determined Graph Convolutional NetworkSunil Kumar Sahu, Derek Thomas, Billy Chiu, Neha Sengupta, Mohammady Mahdy · 2020 · ACM International Conference on Information and Knowledge Management (CIKM)
- Direct Optimization across Computer-Generated Reaction Networks Balances Materials Use and Feasibility of Synthesis Plans for Molecule LibrariesHanyu Gao, Jean Pauphilet, Thomas J. Struble, Connor W. Coley, Klavs F. Jensen · 2020 · Journal of Chemical Information and Modeling
- Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis DesignRyan‐Rhys Griffiths, Philippe Schwaller, Alpha A. Lee · 2018 · ChemRxiv
- A Survey on Graph Neural Network Acceleration: A Hardware PerspectiveShi Chen, Jingyu Liu, Li Shen · 2024 · Chinese Journal of Electronics
- Leveraging artificial intelligence for research and action on climate change: opportunities, challenges, and future directionsXianchun Tan, Zhe Peng, Yonglong Cheng, Yi Wang, Qingchen Chao, Xiaomeng Huang, Hongshuo Yan, Deliang Chen · 2025 · 中国科学通报:英文版
- Predicting potentially hazardous chemical reactions using an explainable neural networkJuhwan Kim, Geun Ho Gu, Juhwan Noh, Seongun Kim, Suji Gim, Jaesik Choi, Yousung Jung · 2021 · Chemical Science
- A Computational Neural Network Model for College English Grammar CorrectionXingjie Wu · 2022 · Computational Intelligence and Neuroscience
- Data-driven generation of perturbation networks for relative binding free energy calculationsJenke Scheen, Mark D. Mackey, Julien Michel · 2022 · Digital Discovery
- Co‐model for chemical toxicity prediction based on multi‐task deep learningYuan Yuan Li, Lingfeng Chen, Chengtao Pu, Chengdong Zang, Yingchao Yan, Yadong Chen, Yanmin Zhang, Haichun Liu · 2023 · Molecular Informatics
- Metal-solvent interaction contribution on voltage for metal ion battery: An interpretable machine learning approachSouvik Manna, Surya Sekhar Manna, Sandeep Das, Biswarup Pathak · 2023 · Electrochimica Acta
- Rapid enthalpy prediction of transition states using molecular graph convolutional networkSiyuan Gong, Yutong Wang, Yajie Tian, Li Wang, Guozhu Liu · 2021 · AIChE Journal
- PredPS: Attention-based graph neural network for predicting stability of compounds in human plasmaWoo Dae Jang, Jidon Jang, Jin Sook Song, Sunjoo Ahn, Kwang‐Seok Oh · 2023 · Computational and Structural Biotechnology Journal
- A large-scale reaction dataset of mechanistic pathways of organic reactionsShuan Chen, Ramil Babazade, Taewan Kim, Sunkyu Han, Yousung Jung · 2024 · Scientific Data
- Artificial Intelligence (AI) for More Sustainable Chemistry and a Greener FutureMehran Ghasemlou, Hoang Chinh Nguyen, Sachin Talekar, Frederick Matthew Pfeffer, Colin James Barrow · 2025 · ACS Sustainable Chemistry & Engineering
- Harnessing Data Augmentation and Normalization Preprocessing to Improve the Performance of Chemical Reaction Predictions of Data-Driven ModelBoyu Zhang, Jiaping Lin, Lei Du, Liangshun Zhang · 2023 · Polymers
- G‐MATT: Single‐step retrosynthesis prediction using molecular grammar tree transformerKevin Zhang, Vipul Mann, Venkat Venkatasubramanian · 2023 · AIChE Journal
- A deep learning architecture for metabolic pathway predictionMayank Baranwal, Abram Magner, Paolo Elvati, Jacob C. Saldinger, Angela Violi, Alfred O. Hero · 2024 · Bioinformatics
- Artificial intelligence in materials science and chemistry: Past, present and future trajectoriesEtinosa Osaro, Nell Karpinski, Sonia Alornyo, Joshua O. Ighalo · 2025 · Materials Today Chemistry
- On the Application of Graph Neural Networks for Indoor Positioning SystemsFacundo Lezama, Federico Larroca, Germán Capdehourat · 2023 · Springer eBooks
- Benchmarking machine-readable vectors of chemical reactions on computed activation barriersPuck van Gerwen, Ksenia R. Briling, Yannick Calvino Alonso, Malte Franke, Clémence Corminbœuf · 2024 · Digital Discovery
- DRACON: disconnected graph neural network for atom mapping in chemical reactionsFilipp Nikitin, Olexandr Isayev, Vadim Strijov · 2020 · Physical Chemistry Chemical Physics
- Leveraging Transfer Learning and Chemical Principles toward Interpretable Materials PropertiesLiyuan Huang, Chen Ling · 2021 · Journal of Chemical Information and Modeling
- Reaction Impurity Prediction using a Data Mining Approach**Adarsh Arun, Zhen Guo, Simon Sung, Alexei A. Lapkin · 2023 · Chemistry - Methods
- Graph-Aware Transformer: Is Attention All Graphs Need?Sanghyun Yoo, Kim, Young-Seok, Lee, Kang Hyun, Kuhwan Jeong, Junhwi Choi, Hoshik Lee, Young Sang Choi · 2020 · arXiv (Cornell University)
- Modern Hopfield Networks for Few- and Zero-Shot Reaction Template PredictionPhilipp Seidl, Philipp Renz, Natalia Dyubankova, Paulo Neves, Jonas Verhoeven, Marwin Segler, Jörg K. Wegner, Sepp Hochreiter, Günter Klambauer · 2021 · arXiv (Cornell University)
- Reactants, Products, and Transition States of Elementary Chemical Reactions Based on Quantum ChemistryColin A. Grambow, Lagnajit Pattanaik, William H. Green · 2019 · ChemRxiv
- Datasets Construction and Development of QSAR Models for Predicting Micronucleus In Vitro and In Vivo Assay OutcomesLusine Khondkaryan, Ani Tevosyan, Hayk Navasardyan, Hrant Khachatrian, Gohar Tadevosyan, Lilit Apresyan, Gayane Chilingaryan, Zaven E. Navoyan, Helga Stopper, Nelly Babayan · 2023 · Toxics
- Interpretable Machine Learning Prediction of Voltage and Specific Capacity for Electrode MaterialsZhao Zhang, Yinghe Wang, Shu Li, Shuai Li, Minghua Chen · 2024 · Advanced Theory and Simulations
- Large property models: a new generative machine-learning formulation for moleculesTianfan Jin, Veerupaksh Singla, Hsuan‐Hao Hsu, Brett Matthew Savoie · 2024 · Faraday Discussions
- Enhanced Regioselectivity Prediction of sp2 C–H Halogenation via Negative Data Augmentation and Multimodel IntegrationZhiting Zhang, Jia Qiu, Jiajun Zheng, Zhunzhun Yu, Lebin Su, Qianghua Lin, Chonghuan Zhang, Kuangbiao Liao · 2025 · Journal of Chemical Information and Modeling
- ConvPred : A deep learning‐based framework for predictions of potential organic reactionsWenlong Wang, Qilei Liu, Yachao Dong, Jian Du, Qingwei Meng, Lei Zhang · 2023 · AIChE Journal
- An evolutionary algorithm for interpretable molecular representationsPhilipp Miro Pflüger, Marius Kühnemund, Felix Katzenburg, Herbert Kuchen, Frank Glorius · 2024 · Chem
- The Power of Graph Convolutional Networks to Distinguish Random Graph ModelsAbram Magner, Mayank Baranwal, Alfred O. Hero · 2020 · IEEE International Symposium on Information Theory (ISIT)
- Heuristic Global Optimization in Chemical Compound SpaceBerend Christopher Rinderspacher · 2020 · The Journal of Physical Chemistry A
- Application of Molecular Transformer approach for predicting the potential reactions to generate advanced glycation end products in infant formulaHuihui Yang, Xiaosen Bai, Baolong Feng, Qinghua Wang, Li You Meng, Fengzhong Wang, Yutang Wang · 2022 · Food Chemistry