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 401–500 of 679
- SDMA: An Efficient and Flexible Sparse-Dense Matrix-Multiplication Architecture for GNNsYingxue Gao, Lei Gong, Chao Wang, Teng Wang, Xuehai Zhou · 2022 · International Conference on Field Programmable Logic and Applications (FPL)
- Reverse graph self-attention for target-directed atomic importance estimationGyoung S. Na, Hyun Woo Kim · 2020 · Neural Networks
- Low-cost prediction of molecular and transition state partition functions via machine learningEvan Komp, Stéphanie Valleau · 2022 · Chemical Science
- Automatic Retrosynthetic Pathway Planning Using Template-free ModelsKangjie Lin, Jianfeng Pei, Luhua Lai, Youjun Xu · 2019 · ChemRxiv
- Automatic discovery of chemical reactions using imposed activationCyrille Lavigne, Gabe Gomes, Robert Pollice, Alán Aspuru‐Guzik · 2020 · ChemRxiv
- Predicting and analyzing organic reaction pathways by combining machine learning and reaction network approachesTomonori Ida, Honoka Kojima, Yuta Hori · 2023 · Chemical Communications
- Q‐DFTNet: A Chemistry‐Informed Neural Network Framework for Predicting Molecular Dipole Moments via DFT‐Driven QM9 DataDennis Delali Kwesi Wayo, Mohd Zulkifli Bin Mohamad Noor, Masoud Darvish Ganji, Camila Martins Saporetti, Leonardo Goliatt · 2025 · Journal of Computational Chemistry
- Three-dimensional geometric deep learning for reaction prediction with equivariant graph transformerZhouxiang Wang, Hai-Cheng Yi, Zhuhong You, Qiangguo Jin · 2025 · Engineering Applications of Artificial Intelligence
- An artificial intelligence-driven synthesis planning platform (PhotoCat) for photocatalysisJiayi Xu, Silong Zhai, Panyi Huang, Wenbo Yu, Qingyi Mao, Kui Du, Weike Su, Bin Sun, Can Jin, An Su · 2026 · Communications Chemistry
- Machine Learning for Chemical SynthesisAlexe L. Haywood, Joseph Redshaw, Thomas Gaertner, Adam Taylor, Andy M. Mason, Jonathan D. Hirst · 2020 · Royal Society of Chemistry eBooks
- Exploring Deep Learning for Metalloporphyrins: Databases, Molecular Representations, and Model ArchitecturesAn Su, Chengwei Zhang, Yuanbin She, Yun‐Fang Yang · 2022 · Catalysts
- PMechDB: A Public Database of Elementary Polar Reaction StepsMohammadamin Tavakoli, Ryan J. Miller, Mirana C. Angel, Michael A. Pfeiffer, Eugene S. Gutman, Aaron D. Mood, David L. Van Vranken, Pierre Baldi · 2024 · Journal of Chemical Information and Modeling
- Autonomous Science: Big Data Tools for Small Data Problems in ChemistryAndreas C. Geiger, Ziyi Cao, Zhengtian Song, James R. W. Ulcickas, Garth J. Simpson · 2020 · Royal Society of Chemistry eBooks
- Convolutional Neural Nets: Foundations, Computations, and New ApplicationsShengli Jiang, Víctor M. Zavala · 2021 · arXiv (Cornell University)
- National Institutes of Health (NIH) Workshop on Reaction InformaticsWendy A. Warr · 2021 · ChemRxiv
- Completion of Partial Reaction EquationsAlain C. Vaucher, Philippe Schwaller, Teodoro Laino · 2020 · ChemRxiv
- Ignition delay prediction for fuels with diverse molecular structures using transfer learning-based neural networksMo Yang, Dezhi Zhou · 2025 · Energy and AI
- Dissecting errors in machine learning for retrosynthesis: a granular metric framework and a transformer-based model for more informative predictionsArihanth Srikar Tadanki, Hulluru Surya Prakash Rao, U. Deva Priyakumar · 2025 · Digital Discovery
- Review of the latest progress of AI and machine learning methods in the free energy kinetics estimation and synthesis analysis for organic chemistry applicationsChengze Yang · 2025 · Intelligent Pharmacy
- Mechanism-Aware Deep Learning for Polar Reaction PredictionRyan J. Miller, Alexander E. Dashuta, Brayden Rudisill, David L. Van Vranken, Pierre Baldi · 2025 · Journal of the American Chemical Society
- Prospective active transfer learning on the formal coupling of amines and carboxylic acids to form secondary alkyl bondsEunjae Shim, Ambuj Tewari, Paul Martin Zimmerman, Tim Cernak · 2025 · Digital Discovery
- Chemical Space Networks Enhance Toxicity Recognition via Graph EmbeddingFabrizio Mastrolorito, Nicola Gambacorta, Fulvio Ciriaco, Francesca Cutropia, Maria Vittoria Togo, Valentina Belgiovine, Anna Rita Tondo, Daniela Trisciuzzi, Alfonso Monaco, R. Bellotti et al. · 2025 · Journal of Chemical Information and Modeling
- Accelerated prediction of molecular properties for per- and polyfluoroalkyl substances using graph neural networks with adjacency-free message passingHector Medina, Rachel Drake, Carson Farmer · 2025 · Environmental Pollution
- A Novel Neural Model With Lateral Interaction for Learning TasksDequan Jin, Ziyan Qin, Murong Yang, Penghe Chen · 2020 · Neural Computation
- Towards Data‐Driven Design of Asymmetric Hydrogenation of Olefins: Database and Hierarchical LearningLi‐Cheng Xu, Shuo‐Qing Zhang, Xin Li, Miao‐Jiong Tang, Pei‐Pei Xie, Xin Hong · 2021 · Angewandte Chemie
- Machine Learning in Drug DesignOla Engkvist, Lewis Mervin, Hongming Chen, Ting Ran · 2023 · Royal Society of Chemistry eBooks
- Similarity-Based Three-Way Clustering by Using Dimensionality ReductionAnlong Li, Yiping Meng, Pingxin Wang · 2024 · Mathematics
- NEAR: Neighborhood Edge AggregatoR for Graph ClassificationCheolhyeong Kim, Haeseong Moon, Hyung Ju Hwang · 2022 · ACM Transactions on Intelligent Systems and Technology
- Unsupervised Assisted Directional Design of Chemical ReactionsLin Zhang, Zhilong Wang, Zhiyun Wei, Jinjin Li · 2020 · Cell Reports Physical Science
- Graph Neural Networks in CheminformaticsH. N. Tran Tran, J. Joshua Thomas, Nurul Hashimah Ahamed Hassain Malim, Abdalla M. Ali, Bach Huynh Son · 2021 · Advances in intelligent systems and computing
- Scale-Aware Graph-Based Machine Learning for Accurate Molecular Property PredictionGyoung S. Na, Hyun Woo Kim, Hyunju Chang · 2020 · IEEE International Conference on Big Data (BigData)
- Dark Reciprocal-Rank: Teacher-to-student Knowledge Transfer from Self-localization Model to Graph-convolutional Neural NetworkKoji Takeda, Tanaka Kanji · 2021 · Proceedings - IEEE International Conference on Robotics and Automation/Proceedings
- Augmented Transformer Achieves 97% and 85% for Top5 Prediction of Direct and Classical Retro-Synthesis.Igor V. Tetko, Pavel Karpov, Ruud van Deursen, Guillaume Godin · 2020 · arXiv (Cornell University)
- A comprehensive study on the prediction reliability of graph neural networks for virtual screeningSoojung Yang, Kyung-Hoon Lee, Seongok Ryu · 2020 · arXiv (Cornell University)
- Fundamental Limits of Deep Graph Convolutional NetworksAbram Magner, Mayank Baranwal, Alfred O. Hero · 2019 · arXiv (Cornell University)
- Machine Learning for the Optimization of Chemical Reaction ConditionsA. Filipa Almeida, Tiago Rodrigues · 2023 · Wiley eBooks
- Reply to Comment on ‘Physics-based representations for machine learning properties of chemical reactions’Puck van Gerwen, Matthew D. Wodrich, Rubén Laplaza, Clémence Corminbœuf · 2023 · Machine Learning Science and Technology
- Accelerating compound synthesis in drug discovery: the role of digitalisation and automationDavid F. Nippa, Alexander J. Boddy, Kenneth Atz, Uwe Grether, Hayley Binch, Rainer E. Martin · 2025 · RSC Medicinal Chemistry
- Chemically Informed Deep Learning for Interpretable Radical Reaction PredictionMohammadamin Tavakoli, Yin Ting T. Chiu, Annmarie G. Carlton, David L. Van Vranken, Pierre Baldi · 2025 · Journal of Chemical Information and Modeling
- Graph Neural Network for 3‐Dimensional Structures Including Dihedral Angles for Molecular Property PredictionSri Abhirath Reddy Sangala, Shampa Raghunathan · 2025 · Journal of Computational Chemistry
- An optimized deep convolutional neural network for yield prediction of Buchwald-Hartwig aminationYanan Zhao, Xiaochen Liu, Lu Han, Xuefeng Zhu, Tianhang Wang, Gen Luo, Rencheng Zheng, Yi Luo · 2021 · Chemical Physics
- GCTD3: Modeling of Bipedal Locomotion by Combination of TD3 Algorithms and Graph Convolutional NetworkPhan Bùi Khôi, Nguyen Truong Giang, Dat Nguyen Ngoc · 2022 · Applied Sciences
- Artificial intelligence (AI) and machine learning in the treatment of various diseasesPooja Mittal, Rajat Goyal, Ramit Kapoor, Rupesh Kumar Gautam · 2023 · Elsevier eBooks
- A Primer on 2D Descriptors in Selectivity Modeling for Asymmetric CatalysisPavel Sidorov, Nobuya Tsuji · 2023 · Chemistry - A European Journal
- Chemoenzymatic Synthesis Planning Guided by Reaction Type ScoreHongxiang Li, Xuan Liu, Guangde Jiang, Huimin Zhao · 2024 · Journal of Chemical Information and Modeling
- Watch the colors: or about qualitative thinking in chemistryWojciech Grochala · 2020 · Foundations of Chemistry
- In silico rationalisation of selectivity and reactivity in Pd-catalysed C–H activation reactionsLiwei Cao, Mikhail Kabeshov, Steven V. Ley, Alexei A. Lapkin · 2020 · Beilstein Journal of Organic Chemistry
- A Lightweight Metric Defence Strategy for Graph Neural Networks Against Poisoning AttacksYang Xiao, Jie Li, Wengui Su · 2021 · Lecture notes in computer science
- Fundamental Limits of Deep Graph Convolutional Networks for Graph ClassificationAbram Magner, Mayank Baranwal, Alfred O. Hero · 2022 · IEEE Transactions on Information Theory
- Current Perspectives on Viral Disease Outbreaks - Epidemiology, Detection and ControlClaborn, David · 2020 · IntechOpen eBooks
- ExtractionScore: A Quantitative Framework for Evaluating Synthetic Routes on Predicted Liquid–Liquid Extraction PerformanceAnatoliy Kuznetsov, Nikolaos V. Sahinidis · 2021 · Journal of Chemical Information and Modeling
- Deep Learning Algorithm of Graph Convolutional Network: A Case of Aqueous Solubility ProblemsHyeoncheol Cho, Insung S. Choi · 2019 · Bulletin of the Korean Chemical Society
- Multiclass Disease Classification from Microbial Whole-Community Metagenomes using Graph Convolutional Neural NetworksSaad M. Khan, Libusha Kelly · 2019 · bioRxiv (Cold Spring Harbor Laboratory)
- The Rise of ComputationLouis E. Brus · 2020 · Nano Letters
- Automated and Explainable Ontology Extension Based on Deep Learning: A Case Study in the Chemical DomainAdel Memariani, Martin Glauer, Fabian Neuhaus, Till Mossakowski, Janna Hastings · 2021 · arXiv (Cornell University)
- Quantum Topological Atomic Properties of 44K moleculesBrandon Meza-González, David Ignacio Ramírez‐Palma, Pablo Carpio‐Martínez, David Vázquez-Cuevas, Karina Martínez‐Mayorga, Fernando Cortés‐Guzmán · 2024 · Scientific Data
- Leveraging Natural Language Processing and Generative Models in Molecular Chemistry: Property Prediction and Novel Compound GenerationMood Mohan, Sreelekha Guggilam, Debsindhu Bhowmik, Michelle K. Kidder, Jeremy C. Smith · 2025 · ACS Sustainable Chemistry & Engineering
- A Perspective on Balancing the Costs and Performances of Organic Electronics in 21st Century Academic ResearchShambhavi Tannir, Malika Jeffries‐EL · 2025 · Journal of the American Chemical Society
- Graph neural networks for soft sensors: Learning from process topology and operational dataMaximilian F. Theisen, Gabrie M.H. Meesters, Artur M. Schweidtmann · 2025 · Computers & Chemical Engineering
- Transferable and Interpretable Prediction of Site-Specific Dehydrogenation Reaction Rate Constants with NMR SpectraYanbo Li, Fenfen Ma, Zhandong Wang, Xin Chen · 2024 · The Journal of Physical Chemistry Letters
- Generalizability of Graph Neural Network Force Fields for Predicting Solid‐State PropertiesShaswat Mohanty, Yifan Wang, Wei Cai A · 2025 · Advanced Theory and Simulations
- Harnessing Artificial Intelligence (AI) for a greener future: a review of AI advancements in green chemistry, chemical processes and sustainable materialsAhmed M. Elkhatat, Shaheen A. Al‐Muhtaseb · 2026 · Applied Intelligence
- Algorithm for the Pruning of Synthesis GraphsGergely Zahoránszky-Köhalmi, Nikita Lysov, Ilia Vorontcov, Jeffrey Wang, Jeyaraman Soundararajan, Dimitrios Metaxotos, Biju Mathew, Rafat Sarosh, Sam Michael, Alexander G. Godfrey · 2022 · Journal of Chemical Information and Modeling
- 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
- Recent advancements toward the incremsent of drug solubility using environmentally-friendly supercritical CO2: a machine learning perspectiveJawaher Abdullah Alamoudi · 2024 · Frontiers in Medicine
- Compositionally restricted atomistic line graph neural network for improved thermoelectric transport property predictionsZeyu Wang, Run Hu, Xiaobing Luo, Jinlong Ma · 2024 · Journal of Applied Physics
- Prediction methods for phonon transport properties of inorganic crystals: from traditional approaches to artificial intelligenceYi Wei, Zhixiang Liu, Guangzhao Qin · 2024 · Nanoscale Horizons
- Peer Collaboration in DBLP Using Graph Convolutional NetworkChintoo Kumar, Showkat Ahmad Dar, Charishma Batchu, Kundan Sai Singamaneni, Venkata Lakshmi Alekhya Panguluri · 2025 · SN Computer Science
- Application of Transformers to Chemical Synthesisdong zhe Jin, Yuan Liang, Zihao Xiong, Xiaojie Yang, Haifeng Wang, Jie Zeng, Shuang‐Xi Gu · 2025 · Molecules
- Effects of Pooling Operations on Prediction of Ligand Rotation‐Dependent Protein–Ligand Binding in 3D Graph Convolutional NetworkYeji Kim, Jihoo Kim, Won June Kim, Eok Kyun Lee, Insung S. Choi · 2021 · Bulletin of the Korean Chemical Society
- Digital Industry Financial Risk Early Warning System Based on Improved K-Means Clustering AlgorithmXiao-li Duan, DU Xue-xia, Li-mei Guo · 2022 · Computational Intelligence and Neuroscience · Retracted
- A Novel Application of a Generation Model in Foreseeing ‘Future’ ReactionsLujing Cao, Yejian Wu, Lie‐Feng Ma, Hongliang Duan, Yixin Zhuang, Linan Xiong, Zha‐Jun Zhan · 2022 · Synlett
- Defending against adversarial attacks on graph neural networks via similarity propertyMinghong Yao, Haizheng Yu, Hong Bian · 2023 · AI Communications
- Standardizing chemical compounds with language modelsMiruna T. Cretu, Alessandra Toniato, Amol Thakkar, Amin Debabeche, Teodoro Laino, Alain C. Vaucher · 2023 · Machine Learning Science and Technology
- Exploratory, Regression, and Neural Network Analysis of the Stability of Cation Coronates in Selected Pure SolventsNikolay V. Bondarev · 2020 · Russian Journal of General Chemistry
- Sampling and Sample Preparation in BioanalysisLjubica Tasić · 2021 · Springer eBooks
- Graph-convolution neural network-based flexible docking utilizing coarse-grained distance matrixAmr Hamed Mahmoud, Jonas F. Lill, Markus A. Lill · 2020 · arXiv (Cornell University)
- Machine Learning to Reduce Reaction Optimization Lead Time – Proof of Concept with Suzuki, Negishi and Buchwald-Hartwig Cross-Coupling ReactionsFernando F. Huerta, Samuel Hallinder, Alexander B. E. Minidis · 2020 · ChemRxiv
- Completion of Partial Reaction EquationsAlain C. Vaucher, Philippe Schwaller, Teodoro Laino · 2020 · ChemRxiv
- Prediction of Activation Energies of Organic Molecules With at Most Seven Non‐Hydrogen Atoms Using Quantum‐Chemically Assisted MLKonstantinos Kalamatianos, Olga N. Flenga · 2025 · Journal of Computational Chemistry
- NN-VRCTST: Neural Network Potentials Meet Variable Reaction Coordinate Transition State Theory for the Rate Constant Determination of Barrierless ReactionsSimone Vari, Carlo de Falco, Cavallotti Carlo · 2025 · Journal of Chemical Theory and Computation
- Generative Deep Learning-Aided Design of Flexible Molecular CrystalsChenyang Zhao, Jiawei Lin, Yanbo Liu, Jianmin Zhou, Liang Li, Shi Tang, Jing Li, Songgu Wu, Pancě Naumov, Junbo Gong · 2025 · Chemistry of Materials
- Robust Chemical Reaction Condition Recommendations via Label Mix StrategyXin Yan, Haowen Zhong, Xiaoxue Wang · 2025 · Journal of Chemical Information and Modeling
- Artificial intelligence in the discovery and design of molecular semiconductors: a systematic reviewMalin Zollner, Yashar Moshfeghi, Tahereh Nematiaram · 2026 · Digital Discovery
- AI for Accelerated Materials Discovery: From Generative Design to Autonomous RealizationJiwoo Choi, Seongmin Kim, Junkil Park, Junyoung Choi, Sunggi An, Yousung Jung · 2026 · Chemical Reviews
- Solving the Schrödinger equation using program synthesisScott Habershon · 2021 · The Journal of Chemical Physics
- Approaches using AI in medicinal chemistryChristian Tyrchan, Eva Nittinger, Dea Gogishvili, Atanas Patronov, Thierry Kogej · 2021 · Elsevier eBooks
- Systematic diesel molecular performance evaluation based on quantitative structure-property relationship modelGuangqing Cai, Lin‐Zhou Zhang · 2021 · Petroleum Science
- A method for support neuron selection in NMLIZiyan Qin, Jigen Peng, Deqaun Jin · 2022 · Neurocomputing
- Program Synthesis of Sparse Algorithms for Wave Function and Energy Prediction in Grid-Based Quantum SimulationsScott Habershon · 2022 · Journal of Chemical Theory and Computation
- Data-based modeling and identification for general nonlinear dynamical systems by the multidimensional Taylor networkHong‐Sen Yan, Zhong-Tian Bi, Bo Zhou, Xiao-Qin Wan, Jiao‐Jun Zhang, Guobiao Wang · 2022 · Kybernetes
- A graph convolutional network for classification of resting-state fMRI dataПицик Елена Николаевна, Semen Kurkin, Alexander E. Hramov, Rositsa Paunova, Denitsa Simeonova, Sevdalina Kandilarova, Drozdstoy Stoyanov · 2022 · Scientific School Dynamics of Complex Networks and their Applications (DCNA)
- RETRACTED ARTICLE: Method of hydraulic control detection and fault diagnosis of construction machinery based on machine learningJianqiang Ma · 2023 · Soft Computing · Retracted
- HT Model: Using the Molecular Transformer for Predicting Hydrotreating ReactionsSudha Cheranma Devi Eswaran, Mariefel V. Olarte, Robert Ralló, Laura N Marrlett, Juliette Harper, Mariella S Anderson, Eric M Shapiro, Patrick M Kozyra, Alexzabria A Starks · 2023 · Energy & Fuels
- Learning organo‐transition metal catalyzed reactions by graph neural networksMotoji Sakai, Mitsunori Kaneshige, Koji Yasuda · 2023 · Journal of Computational Chemistry
- Similarity based functionalization for enumeration of synthetically plausible chemical libraries surrounding a targetKarthik Sankaranarayanan, Klavs F. Jensen · 2024 · Chemical Science
- Completion of partial chemical equationsFederico Zipoli, Zeineb Ayadi, Philippe Schwaller, Teodoro Laino, Alain C. Vaucher · 2024 · Machine Learning Science and Technology
- Enhancing the corrosion resistance of mild steel coated zinc studiesJyoti S. Kavirajwar, Athisaya Rajah Suvitha, Herri Trilaksana, Hanan Alzahrani, Nouf Alharbi, Hala Siddiq, S. Sasi Florence · 2024 · Measurement Sensors
- 85‐1: Invited Paper: A Novel OLED Material Discovery based on AI TechnologyHoilim Kim, Seran Kim, Dongsun Yoo, Gyeounghun Kim, Eunkyung Koh, Jihye Kim, Saerom Park, Sohae Kim, Hyosup Shin, Hyung Uk Cho et al. · 2024 · SID Symposium Digest of Technical Papers
- Retrosynthesis Prediction via Search in (Hyper) GraphZixun Lan, Binjie Hong, Maochun Xu, Zuo Zeng, Zhenfu Liu, Limin Yu, Fei Ma · 2025 · IEEE Transactions on Automation Science and Engineering