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RESEARCH PAPER · Communications Chemistry · 2022

Autonomous design of new chemical reactions using a variational autoencoder

Robert S. Tempke, Terence Musho

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27 direct citing papers in this saved network. Explore the next layer with second-order citations.

Open in your workspace →Saved 2026-10-14 · complete coverage
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42 direct citing works

Autonomous design of new chemical reactions using a variational autoencoderOriginalCombustion Feature Characterization using Computer Vision Diagnostics within Rotating Detonation Combustors3Into the Unknown: How Computation Can Help Explore Uncharted Material Space65Reaction mechanism – explored with the unified reaction valley approach9Survey of Machine Learning Based RDE Diagnostics: Evaluation and Comparison for Broad Application in Experimental Facilities2Machine learning-enabled retrobiosynthesis of molecules120Genetic Algorithms for the Discovery of Homogeneous Catalysts14Toward implementing autonomous adaptive data acquisition for scanning hyperspectral imaging of biological systems10Data-driven plasma modelling: surrogate collisional radiative models of fluorocarbon plasmas from deep generative autoencoders6Coupling chemistry and biology for the synthesis of advanced bioproducts6Leveraging attention-enhanced variational autoencoders: Novel approach for investigating latent space of aptamer sequences7Machine-Learning-Based Rotating Detonation Engine Diagnostics: Evaluation for Application in Experimental Facilities6Descoberta de novos inibidores para doenças infecciosas: estudos integrados de modelagem molecular e aprendizado de máquina para a malária e o COVID-190Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches27Fault self-healing: A biological immune heuristic reinforcement learning method with root cause reasoning in industrial manufacturing process15Factors Influencing Data Partiality in Artificial Intelligence0Artificial Intelligence and Generative Models for Materials Discovery: A Review14Fuzz Testing Molecular Representation Using Deep Variational Anomaly Generation1AI in single-atom catalysts: a review of design and applications28Advances in AI-based strategies and tools to facilitate natural product and drug development16Artificial intelligence in materials science and chemistry: Past, present and future trajectories9PCF-VAE: posterior collapse free variational autoencoder for de novo drug design6Automating Deep Learning-Based Generation and Evaluation of De Novo Chemical Reaction with ChemRxnSAGE1AI-Accelerated Discovery of Electrocatalyst Materials26Conditional Inverse Design Solvers for Autonomous Manufacturing Systems with System Constraints0Predicting Materials Using Variational Autoencoders: A Systematic Literature Review8Deep generative models for pharmaceutical manufacturing process design0Generative artificial intelligence in extractive metallurgy: Industrial applications, limitations and implementation pathways1

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27 direct citing papers saved.

  1. Combustion Feature Characterization using Computer Vision Diagnostics within Rotating Detonation Combustors

    Unknown journal · 2022-01-01

    Kristyn B. Johnson May

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  2. Into the Unknown: How Computation Can Help Explore Uncharted Material Space

    Journal of the American Chemical Society · 2022-10-07

    Austin M. Mroz, Víctor Posligua, Andrew Tarzia, Emma Helen Wolpert, Kim E. Jelfs

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  3. Reaction mechanism – explored with the unified reaction valley approach

    Chemical Communications · 2023-01-01

    Elfi Kraka, Juliana J. Antonio, Marek Freindorf

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  4. Survey of Machine Learning Based RDE Diagnostics: Evaluation and Comparison for Broad Application in Experimental Facilities

    AIAA SciTech Forum · 2023-01-19

    Kristyn B. Johnson, Donald H. Ferguson, Andrew C. Nix

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  5. Machine learning-enabled retrobiosynthesis of molecules

    Nature Catalysis · 2023-02-16

    Tianhao Yu, Aashutosh Girish Boob, Michael Volk, Xuan Liu, Haiyang Cui, Huimin Zhao

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  6. Genetic Algorithms for the Discovery of Homogeneous Catalysts

    CHIMIA International Journal for Chemistry · 2023-02-22

    Simone Gallarati, Puck van Gerwen, Alexandre A. Schoepfer, Rubén Laplaza, Clémence Corminbœuf

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  7. Toward implementing autonomous adaptive data acquisition for scanning hyperspectral imaging of biological systems

    Applied Physics Reviews · 2023-03-01

    Elizabeth A. Holman, Harinarayan Krishnan, Derek Holman, Hoi‐Ying N. Holman, Paul W. Sternberg

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  8. Data-driven plasma modelling: surrogate collisional radiative models of fluorocarbon plasmas from deep generative autoencoders

    Machine Learning Science and Technology · 2023-08-04

    Gregory Daly, Jonathan Edward Fieldsend, Geoff Hassall, Gavin Tabor

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  9. Coupling chemistry and biology for the synthesis of advanced bioproducts

    Current Opinion in Biotechnology · 2023-09-07

    Yash Chainani, Geoffrey Bonnanzio, Keith E. J. Tyo, Linda J. Broadbelt

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  10. Leveraging attention-enhanced variational autoencoders: Novel approach for investigating latent space of aptamer sequences

    International Journal of Biological Macromolecules · 2023-11-04

    Abbas Salimi, Jee Hwan Jang, Jin Yong Lee

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  11. Machine-Learning-Based Rotating Detonation Engine Diagnostics: Evaluation for Application in Experimental Facilities

    Journal of Propulsion and Power · 2023-11-08

    Kristyn B. Johnson, Donald H. Ferguson, Andrew C. Nix

    Read original paper ↗ ·

  12. Descoberta de novos inibidores para doenças infecciosas: estudos integrados de modelagem molecular e aprendizado de máquina para a malária e o COVID-19

    Unknown journal · 2024-02-01

    Victor H. R. Nogueira

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  13. Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches

    European Journal of Organic Chemistry · 2024-05-03

    Matheus Cachoeira Colaço, Vinícius Acir Glitz, Amanda K. Jacobs, Vinícius C. Port, Giovanni F. Caramori

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  14. Fault self-healing: A biological immune heuristic reinforcement learning method with root cause reasoning in industrial manufacturing process

    Engineering Applications of Artificial Intelligence · 2024-05-16

    Jiayi Tian, Ming Yin, Jijiao Jiang

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  15. Factors Influencing Data Partiality in Artificial Intelligence

    Information Management and Business Review · 2024-11-05

    Faten Elina Kamaruddin, Nur Hanisah Razali, Ahmad Fuzi Md Ajis, Nur Rifhan A. Rahim, Siti Noorhaslina Abd Halim, AINOL MARDHIYAH RAHMAT

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  16. Artificial Intelligence and Generative Models for Materials Discovery: A Review

    World Scientific Annual Review of Functional Materials · 2025-01-01

    Albertus Denny Handoko, Riko I Made

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  17. Fuzz Testing Molecular Representation Using Deep Variational Anomaly Generation

    Journal of Chemical Information and Modeling · 2025-02-05

    Victor H. R. Nogueira, Rishabh Sharma, Rafael V. C. Guido, Michael J. Keiser

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  18. AI in single-atom catalysts: a review of design and applications

    Journal of Materials Informatics · 2025-02-12

    Qijun Yu, Ninggui Ma, Chihon Leung, Han Liu, Yang Ren, Zhanhua Wei

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  19. Advances in AI-based strategies and tools to facilitate natural product and drug development

    Critical Reviews in Biotechnology · 2025-03-30

    Buddha Bahadur Basnet, Zhen‐Yi Zhou, Bin Wei, Hong Wang

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  20. Artificial intelligence in materials science and chemistry: Past, present and future trajectories

    Materials Today Chemistry · 2025-10-01

    Etinosa Osaro, Nell Karpinski, Sonia Alornyo, Joshua O. Ighalo

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  21. PCF-VAE: posterior collapse free variational autoencoder for de novo drug design

    Scientific Reports · 2025-10-01

    Arun Singh Bhadwal, Monika Kumari, Anil Kumar

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  22. Automating Deep Learning-Based Generation and Evaluation of De Novo Chemical Reaction with ChemRxnSAGE

    Journal of Chemical Information and Modeling · 2025-10-17

    Anis Ismail, Joe Tekli, Brigitte Wex

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  23. AI-Accelerated Discovery of Electrocatalyst Materials

    ACS Materials Au · 2025-10-18

    Yifan Zeng, Jun Wang, Fengwang Li, Tongliang Liu, Aoni Xu

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  24. Conditional Inverse Design Solvers for Autonomous Manufacturing Systems with System Constraints

    Unknown journal · 2025-12-03

    Gyoung S. Na

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  25. Predicting Materials Using Variational Autoencoders: A Systematic Literature Review

    Archives of Computational Methods in Engineering · 2026-01-07

    Mohammad Mazedul Islam, T. M. A. Iqbal Bin Belal, Md. Arif Hossain Chowdhury Anik, Ahmed Sharif

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  26. Deep generative models for pharmaceutical manufacturing process design

    Process Safety and Environmental Protection · 2026-05-07

    D. Alvarado, B. F. Johnston, C.J. Brown

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  27. Generative artificial intelligence in extractive metallurgy: Industrial applications, limitations and implementation pathways

    International Journal of Minerals Metallurgy and Materials · 2026-07-01

    Himeshkumar A. Patel, Skand Verma

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