Convolutional embedding of attributed molecular graphs for physical property prediction
Coley, Connor W., Barzilay, Regina, Green, William H., Jaakkola, Tommi S., Jensen, Klavs F.·2017·Journal of Chemical Information and Modeling
Cited by (469)
Items 401–469 of 469
- Normalized topological indices discriminate between architectures of branched macromoleculesDomen Vaupotič, Jules Morand, Luca Tubiana, Anže Božič · 2025 · The Journal of Chemical Physics
- The Role of Artificial Intelligence in the Discovery of New DrugsMariana Pegrucci Barcelos, Carlos Henrique Tomich de Paula da Silva · 2024 · Engineering materials
- Multi-Conformation Enhanced Equivariant Graph Neural Network: Advancing Melting Point Prediction Accuracy for Organic Small MoleculesTengxin Huang, Zhijiang Yang, Mingchi Gao, Li Pan, Liangliang Wang, Junjie Ding · 2025 · ACS Omega
- Multi-Representation Local-Global Deep Learning Architecture for Molecular Property PredictionKewei Zhang, Xin Wen, Jie Xiang, Xin Wang, Yuan Gao, Rui Cao · 2025 · International Joint Conference on Neural Networks (IJCNN)
- MORSE: Molecular representation learning via structured semantic extraction across hierarchical and asymmetric biological modalitiesRonghui Zhang, Mengran Li, Wenbin Xing, Bo Li, Chengyang Zhang, Wenxuan Tu, Yongfu Li, Ruxin Wang · 2025 · Pattern Recognition
- Deep Learning for In Silico ADMET PredictionAntonio Lavecchia · 2026 · Springer eBooks
- Design, assessment, and application of machine learning potential energy surfacesValerii Andreichev, Sena Aydin, Kai Töpfer, Markus Meuwly, Luis Itza Vazquez-Salazar · 2026 · Machine Learning Science and Technology
- Local Density Field as a Physical Order Parameter for Conductivity Prediction in Block Copolymer/Carbon Nanotube Nanocomposites via a Voxel-Based Graph Attention NetworkMingshuo Guo, Yueting Tian, Tang Sui, Ying Zhao, Shuang Xu, Shaolong Liu, Giuseppe Milano, 邱采薇, Jiashun Mao · 2026 · Macromolecules
- Harnessing the Power of Artificial Intelligence for Pharmaceutics: From Pharmacokinetics Prediction, Formulation, to ManufacturingYuqing Pan, Ruyue Mi, Wei Bian, Zixin Wang, Mingfang Zhao, Zhaoqian Li, Wenkai Zhang, Yaoshuai Zhang, Ziyi Hu, Ning Wang et al. · 2026 · Pharmaceutical Fronts
- Data-driven exploration of synthesizable strained hydrocarbons as high-energy-density candidates for sustainable aviation fuelsSandip Giri, Subhas Ghosal, Anakuthil Anoop · 2026 · Sustainable Energy & Fuels
- Set Aggregation Network as a Trainable Pooling LayerŁukasz Maziarka, Marek Śmieja, Aleksandra Nowak, Jacek Tabor, Łukasz Struski, Przemysław Spurek · 2019 · Lecture notes in computer science
- A Convolutional Neural Network Based on Self-Attention Mechanism for Molecular Property Prediction Using Molecular Hidden FingerprintsHongzhen Li, Wenhan Zhao, Jingjing Wang, Zengzhao Sun, Jinwen Ren, Bo Zhang, Zhenye Luan, Zishu Yu · 2021 · International Conference on Networks, Communication and Computing (ICNCC)
- FNN Based-Virtual Screening Using 2D Pharmacophore Fingerprint for Activity Prediction in Drug DiscoverySeloua Hadiby, Yamina Mohamed Ben Ali · 2022 · International Journal of Computational Intelligence and Applications
- Discovering Novel Pharmaceutical Molecules with Generative Adversarial NetworksLeena Chandrashekar, K. Namratha, Padmapriya Mohan, Raxna Bojamma P J, Aditi Kulkarni · 2023 · Proceeding of the Electrical Engineering Computer Science and Informatics
- Integrating pharmacophore model and deep learning for activity prediction of molecules with BRCA1 geneSeloua Hadiby, Yamina Mohamed Ben Ali · 2024 · Journal of Bioinformatics and Computational Biology
- De Novo Drug Design by Multi-Objective Path Consistency Learning With Beam A* SearchDengwei Zhao, Jingyuan Zhou, Shikui Tu, Lei Xu · 2024 · IEEE Transactions on Computational Biology and Bioinformatics
- Molecular Design for Cardiac Cell Differentiation Using a Small Data Set and Decorated Shape FeaturesFatemeh Etezadi, Shunichi Ito, Kosuke Yasui, Rodi Abdalkader, Itsunari Minami, Motonari Uesugi, Namasivayam Ganesh Pandian, Haruko Nakano, Atsushi Nakano, Daniel M. Packwood · 2024 · Journal of Chemical Information and Modeling
- Attention-based functional-group coarse-graining: a deep learning framework for molecular prediction and designMing Han, Ge Sun, Paul F. Nealey, Juan Pablo · 2025 · npj Computational Materials
- Machine learning strategies for identifying repurposed drugs for cancer therapyHansaim Lim, Lei Xie · 2020 · Elsevier eBooks
- Learning to Rank Articles for Molecular QueriesGalia Nordon, Aviram Magen, Ido Guy, Kira Radinsky · 2022 · Proceedings of the AAAI Conference on Artificial Intelligence
- Deep processing of structured dataŁukasz Maziarka, Marek Śmieja, Aleksandra Nowak, Jacek Tabor, Łukasz Struski, Przemysław Spurek · 2018 · arXiv (Cornell University)
- Which Hyperparameters to Optimise? An Investigation of Evolutionary Hyperparameter Optimisation in Graph Neural Network For Molecular Property PredictionYingfang Yuan, Wenjun Wang, Wei Pang · 2021 · arXiv (Cornell University)
- Efficient, Interpretable Atomistic Graph Neural Network Representation for Angle-dependent Properties and its Application to Optical Spectroscopy Prediction.Tim Hsu, Nathan Daniel Keilbart, Stephen Eric Weitzner, James Chapman, Penghao Xiao, Tuan Anh Pham, Siyao Qiu, Xiao Chen, Brandon C. Wood · 2021 · arXiv (Cornell University)
- In SilicoPlatforms for Predictive EcotoxicologyYong Oh Lee, Baeckkyoung Sung · 2021 · Wiley eBooks
- DNA-encoded Library Machine Learning ApplicationsEric A. Sigel · 2025 · Royal Society of Chemistry eBooks
- graphpancake: a Python package for representing organic molecules as molecular graphs utilizing electronic structure theorySneha Sil, Mark A. Maskeri, Karl A. Scheidt · 2026 · Journal of Cheminformatics
- Predicting Outcomes of Chemical Reactions: A Seq2Seq Approach with Multi-view Attention and Edge EmbeddingXia Xiao, Chao Shang, Jinbo Bi, Sanguthevar Rajasekaran · 2020 · International Joint Conference on Neural Networks (IJCNN)
- La nullità dei patti fra le parti concernenti l'imposta di registroAndrea Fedele · 1990 · Rivista di diritto finanziario e scienza delle finanze
- Aging and Alzheimer’s DiseaseRuixue Ai, Xurui Jin, Bowen Tang, Guang Yang, Zhangming Niu, Evandro Fei Fang · 2022 · Springer eBooks
- Graph Machine Learning for Design of High-Octane FuelsJan G. Rittig, Martin Ritzert, Artur M. Schweidtmann, Winkler, Stefanie, Jana M. Weber, Philipp Morsch, Karl Alexander Heufer, Martin Grohe, Alexander Mitsos, Manuel Dahmen · 2022 · RWTH Publications (RWTH Aachen)
- Geometric and topological AI for molecular sciencesJunJie Wee · 2023
- Deep learning methodologies in drug designHaralambos Sarimveis, Chrysoula Gousiadou, Philip Doganis, Pantelis Karatzas, Iason Sotiropoulos, Periklis Tsiros · 2023 · Elsevier eBooks
- Application of deep learning algorithms to single-cell segmentation and phenotypic profilingNikita Moshkov · 2022
- AABBA: Atom–Atom Bond–Bond Bond–Atom Graph Kernel for Machine Learning on Molecules and MaterialsLucía Morán‐González, Jørn Eirik Betten, Hannes Kneiding, David Balcells · 2023 · ChemRxiv
- Part II: Applications in Reaction Engineering2023 · Royal Society of Chemistry eBooks
- New Insights into Strategies for Solubility ImprovementZhangxu He, Wei-guang Yang, Fei Yang, Jingyu Zhang, Liying Ma · 2024 · SSRN Electronic Journal
- Toxicity prediction of chemicals using OECD test guideline data with graph-based deep learning modelsDaehwan Hwang, Changwon Lim · 2024 · Korean Journal of Applied Statistics
- Path Toward High-Throughput Synthesis Planning via Performance BenchmarkingBrandon Walker, Nathan Miller, Brett Yang, Dhatri V. L. Penna, Sridhar Vuyyuru, Jeyaraman Soundararajan, Ilia Vorontcov, Andrew T. Girvin, Amin Mannaa, Maya Choudhury et al. · 2024 · ChemRxiv
- ÇİZGE ÖĞRENMEDE ÇİZGE SİNİR AĞLARIHamza Talha Gümüş, Can Eyüpoğlu · 2024 · İstanbul Ticaret Üniversitesi Teknoloji ve Uygulamalı Bilimler Dergisi
- TransChem: Effective Pre-training Enhances Molecular Property PredictionDimitrios Kelesis, Eirini Spyropoulou, Elias Zavitsanos · 2024 · Hellenic Conference on Artificial Intelligence
- The ( α, β )- k Boolean Signatures of Molecular Toxicity: Microcystin as a Case StudyPablo Moscato, Sabrina Jaeger-Honz, Mohammad Nazmul Haque, Falk Schreiber · 2024 · bioRxiv (Cold Spring Harbor Laboratory)
- Cross-Species Insights: Transforming Drug Efficacy from Rats to Humans Using Tissue-Specific Generative ModelsSally Turutov, Kira Radinsky · 2025 · ACM SIGKDD Conference on Knowledge Discovery and Data Mining (KDD)
- Artificial Intelligence in Pharmaceutical Drug Development-challenges and the Way ForwardVenkateshwaran Krishnaswami, Selvakumar Muruganantham, Jacob Raja, Saravanakumar Arthanari, Brito Raj Selvaraj, Jose Prakash Dharmian · 2025 · Current Artificial Intelligence
- Biotechnology in materials science: A storied past and a bold futureShonit Nair Sharma, Jacob J. Witten, Rishi Das, R. Rox Anderson, Daniel G. Anderson, Róbert Langer · 2025 · MRS Bulletin
- Sculpting the future: harnessing artificial intelligence for revolutionary drug discoveryAntonio Lavecchia · 2025 · Elsevier eBooks
- Improving Absorption, Distribution, Metabolism, and Excretion Property Predictions by Integrating Public and Proprietary DataPeer Schliephacke, Daniel Kühn, Lukas Friedrich · 2025 · ChemMedChem
- Additional file 1 of Improving VAE based molecular representations for compound property predictionAni Tevosyan, Lusine Khondkaryan, Khachatrian, Hrant, Gohar Tadevosyan, Lilit Apresyan, Nelly Babayan, Stopper, Helga, Zaven E. Navoyan · 2022 · Figshare
- Additional file 1 of MLSolvA: solvation free energy prediction from pairwise atomistic interactions by machine learningLim, Hyuntae, YounJoon Jung · 2021 · Figshare
- Additional file 1 of Application of network link prediction in drug discoveryKhushnood Abbas, Abbasi, Alireza, Dong, Shi, Niu Ling, Laihang Yu, Chen, Bolun, 蔡世民, Qambar Hasan · 2021 · Figshare
- Additional file 1 of Relative molecule self-attention transformerŁukasz Maziarka, Dawid Majchrowski, Tomasz Danel, Piotr Gaiński, Tabor, Jacek, Igor T. Podolak, Morkisz, Paweł, Stanisław Jastrzȩbski · 2024 · Figshare
- Machine learning approaches for drug virtual screeningBenoît Playe · 2019
- 3DOpt: Benchmark for Automated Design of 3D Molecular Structures across the Periodic TableMarcello Costamagna, Morgan Thomas, Marco Foscato, Vidar Remi Jensen · 2026 · Journal of Chemical Information and Modeling
- Multitask Deep Learning for CYP Inhibition, Inactivation, and Metabolic Soft-Spot PredictionNikolai Ivanov, Sergey Volkov, Elena Morozova · 2026 · Pharmacophore
- Chemical language models for chemical toxicity and ecotoxicity predictionKhalid Bouhedjar · 2026 · Elsevier eBooks
- Interpretable materials-informatics model for melting points of carbocyclic aromatic molecular solidsMohammad Hossein Keshavarz, Behzad Nazari, Haifa Marfavi · 2026 · Results in Materials
- Integrating experimental biology, computational methods, and artificial intelligence in anticancer drug discovery: Bridging the translational gapCromwel Tepap Zemnou, Ramelle Ngakam, Schelsea Siham Delore Tepap, Fredy Brice Nemg Simo, Fernando Berton Zanchi, Armel Jackson Seukep, Arnaud Fondjo Kouam, Nguyen Tien Huy · 2026 · Computers in Biology and Medicine
- Multi‐Viewed Graph Representation Learning Through Graph Neural Network and Rich‐Spatial Local Feature EmbeddingPhu Pham · 2026 · Computational Intelligence
- Federated learning from molecules to processes: A perspectiveJan G. Rittig, Clemens Kortmann · 2026 · Process Safety and Environmental Protection
- Machine-Learning-Guided Exploration of a Small Orthogonal PBAE Polymer Library for In Vitro siRNA Delivery OptimizationFelix Sieber‐Schäfer, Adrian P. E. Kromer, Müge Molbay, Simone Pinto Carneiro, Min Jiang, Anny Nguyen, Joschka T. Müller, Johan Farfan Benito, Olivia M. Merkel · 2026 · ACS Nano Medicine
- Machine Learning Applications in Vaccine DesignPreena S. Parvathy, V. Anil Kumar, Raja Biswas, C. Gopi Mohan · 2026 · Royal Society of Chemistry eBooks
- AI-Driven Innovation in Healthcare ApplicationsTanima Sahoo, Sougata Mandal, Piyal Roy, Amitava Podder · 2026 · Springer eBooks
- Signed Graph Convolutional Network for Predicting Wax Appearance Temperature by Modeling Properties Interactions for Enhanced Flow AssuranceE. Orji, Amieibibama Joseph, C. C. Ikeokwu · 2026 · SPE Nigeria Annual International Conference and Exhibition
- Molecular and polymer representations for machine learningChloe Lin, John Taylor, Amanda Susan Barnard, Luke Andrew Connal, Brett Leslie Pollard, Amanda J. Parker · 2026 · Digital Discovery
- APPLICATION OF MACHINE LEARNING METHODS IN EARLY DRUG DEVELOPMENTA. S. Maksimov, Ж. М. Дергачёва · 2026 · Vestnik Farmacii
- The Evolution of Generative Chemistry in Medicinal ChemistryRania Ehab Koshty, Manar Ahmed Shehata, Ahmed M. Gab Allah, Mohamed Bakr Zaki, Yaseen A. M. M. Elshaier · 2026 · ChemistrySelect
- Artificial Intelligence in the Discovery and Design of Ionic Liquids for Thermal Energy ApplicationsPawan Chhipa, Zachariah Steven Baird, Dinis O. Abranches, Oliver Järvik · 2026 · Journal of Chemical Information and Modeling
- Multimodal molecular representation with latent space mixing for RON prediction of pure and mixed fuelsZhicheng Xin, Liang Zhao, Dongyang Liu, Jingjing Wang, Jiaojiao Wang, Haifeng Li, Jinsen Gao, Chunming Xu · 2026 · ENGINEERING Chemical Engineering
- Hybrid Graph Neural Network Ensemble with Stacked Meta-Learning for Laboratory-Conditioned Chromatographic Retention-Time PredictionShengnan Wang, Qi Zhang, Xucheng Liu, Zixuan Wang, Jiangke Cheng, Haolong Hong · 2026 · The Journal of Physical Chemistry B
- BindingDB Entry 50021830: Innovative medicinal chemistry strategies for enhancing drug solubility.BindingDB · 2026 · UC San Diego