Papers citing Artificial intelligence and automation in computer aided synthesis planning
Rxn-INSIGHT: fast chemical reaction analysis using bond-electron matrices
Journal of Cheminformatics · 2024
Maarten R. Dobbelaere, István Lengyel, Christian Victor Stevens, Kevin M. Van Geem
Read original paper ↗ ·Chemoenzymatic Multistep Retrosynthesis with Transformer Loops
ChemRxiv · 2024
David Kreutter, Jean‐Louis Reymond
Read original paper ↗ ·Augmenting large language models with chemistry tools
Nature Machine Intelligence · 2024
Andres M Bran, Sam Cox, Oliver Tobias Schilter, Carlo Baldassari, Andrew Dickson White, Philippe Schwaller
Read original paper ↗ ·Growing strings in a chemical reaction space for searching retrosynthesis pathways
npj Computational Materials · 2024
Federico Zipoli, Carlo Baldassari, Matteo Manica, Jannis Born, Teodoro Laino
Read original paper ↗ ·AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application
Journal of Cheminformatics · 2024
Lakshidaa Saigiridharan, Alan Kai Hassen, Helen Lai, Paula Torren-Peraire, Ola Engkvist, Samuel Genheden
Read original paper ↗ ·Beyond algorithms: The human touch machine-generated titles for enhancing click-through rates on social media
PLoS ONE · 2024
Wenyu Yang
Read original paper ↗ ·Chemoenzymatic synthesis planning by evaluating the synthetic potential in biocatalysis and chemocatalysis
ChemRxiv · 2024
Xuan Liu, Hongxiang Li, Huimin Zhao
Read original paper ↗ ·Machine learning-guided strategies for reaction conditions design and optimization
Beilstein Journal of Organic Chemistry · 2024
Lung-Yi Chen, Yi‐Pei Li
Read original paper ↗ ·Advancements and Applications of Artificial Intelligence in Pharmaceutical Sciences: A Comprehensive Review
Iranian journal of pharmaceutical research · 2024
Negar Mottaghi-Dastjerdi, Mohammad Soltany‐Rezaee‐Rad
Read original paper ↗ ·Machine learning-assisted retrosynthesis planning: Current status and future prospects
Chinese Journal of Chemical Engineering · 2024
Yixin Wei, Leyu Shan, Tong Qiu, Diannan Lu, Zheng Liu
Read original paper ↗ ·A review of large language models and autonomous agents in chemistry
Chemical Science · 2024
Mayk Caldas Ramos, Christopher J. Collison, Andrew Dickson White
Read original paper ↗ ·Boosting engineering strategies for plastic hydrocracking applications: a machine learning-based multi-objective optimization framework
Green Chemistry · 2025
Zhe Ma, Zhibo Zhang, Changyuan Wang, Jianlin Cao, Yibin Liu, Hao Yan, Xin Zhou, Xiang Feng, De Chen
Read original paper ↗ ·Advancing green and white assessment: DFT-assisted spectrofluorimetry for accurate favipiravir quantification in human plasma
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2025
Noha M. Hosny, Antonio Frontera, Reem Hasan Obaydo, Marwa F. B. Ali
Read original paper ↗ ·Design and optimization of a shared synthetic route for multiple active pharmaceutical ingredients through combined computer aided retrosynthesis and flow chemistry
Process Safety and Environmental Protection · 2025
Rodolfo I. Teixeira, Brahim Benyahia
Read original paper ↗ ·The Implementation and Impact of Chemical High-Throughput Experimentation at AstraZeneca
ACS Catalysis · 2025
James J. Douglas, Andrew D. Campbell, David Buttar, Gary Fairley, Magnus J. Johansson, Allyson C. McIntyre, Anthony J. Metrano, Richard S. Morales, Rachel H. Munday, Thanh V. Q. Nguyen, Samantha Staniland, Michele Tavanti, Erik Weis, Simon D. Yates, Zirong Zhang
Read original paper ↗ ·Data Driven Modeling of Ziegler–Natta Polypropylene Catalysts: Revisiting the Role of the Internal Donor
ACS Catalysis · 2025
Felicia Daniela Cannavacciuolo, Laura Falivene, Ziyun Zhang, Gentoku Takasao, Diego De Canditiis, Mostafa Khoshsefat, Patchanee Chammingkwan, Giuseppe Antinucci, Toshiaki Taniike, Roberta Cipullo, Luigi Cavallo, Vincenzo Busico
Read original paper ↗ ·Advances in the Design and Discovery of Organic Semiconductors Aided by Machine Learning
Annual Review of Materials Research · 2025
Moses Ogbaje, Vinayak Bhat, Chad M. Risko
Read original paper ↗ ·Resources for Accelerating Medicine Discovery
Burger's Medicinal Chemistry and Drug Discovery · 2025
Maria Cristina Garcia‐Paredes, Pushkar G. Ghanekar, Rachel K. Chambers, Anne‐Marie Dechert Schmitt, Katie L. Cavanagh, Eric M. Woerly
Read original paper ↗ ·Recent Progress in Autonomous Laboratories for Chemical Synthesis
Communications in Computational Chemistry · 2025
Zhenyu Jiang, Yubang Liu, Zhuofeng Ke
Read original paper ↗ ·Intelligent extraction of manufacturing system components from natural language using transformer models
International Journal of Production Research · 2025
Abderrahmane Boudribila, Tajer Abdelouahed, Zakaria Boulghasoul
Read original paper ↗ ·Drug Discovery and Optimization With AI
Advances in computational intelligence and robotics book series · 2025
Dipesh Uike, S. Sugapriya, Manpreet Kaur, Amruta Mahalle, Neha Dhule, P. Selvakumar, T. C. Manjunath
Read original paper ↗ ·GLOBAL MARKET FOR ARTIFICIAL INTELLIGENCE IN THE CHEMICAL INDUSTRY
Proceedings of the Shevchenko Scientific Society Series Сhemical sciences · 2025
Viktor MALYSHEV, Yurii LIPSKYI, Angelina GAB, Dmytro SHAKHNIN
Read original paper ↗ ·LEVERAGING ARTIFICIAL INTELLIGENCE IN MEDICINAL CHEMISTRY: ADVANCES IN DRUG SYNTHESIS, DEVELOPMENT AND DESIGN
International Journal of Pharmacy and Pharmaceutical Sciences · 2025
Manjiri M. Shastri, SIDDHANT RAUT, VEDANT TAKALKAR, Sarang Kshirsagar
Read original paper ↗ ·Data augmentation in a triple transformer loop retrosynthesis model
Digital Discovery · 2026
Yves Grandjean, David Kreutter, Jean‐Louis Reymond
Read original paper ↗ ·Neuro-Symbolic AI in Drug Discovery
Advances in computational intelligence and robotics book series · 2026
Dhanalakshmi Perumal, Manikandan Vaithiyalingam, Yogeswaran S. P., K. Dharanitharan, B. Dinesh, M. Santhosh Kumar, Azmathullah Rahmathullah, Rajinikant J. K.
Read original paper ↗ ·Mechanistic and Synthetic Advances in Barton–Kellogg Olefination (2021–2025)
Letters in Organic Chemistry · 2026
Sapna Jain
Read original paper ↗ ·Machine Learning and Autonomous Systems for Accelerated Synthesis
Annual Review of Analytical Chemistry · 2026
Matthew A. McDonald, Klavs F. Jensen
Read original paper ↗ ·Artificial Intelligence in Drug Discovery and Pharmaceutical Development: Machine Learning Approaches for Molecular Design, Nanomedicine, and Precision Therapeutics
Journal of Pharmaceutical Innovation · 2026
Pooja Dave, Aayush Gandhi, Kiran Rameshbhai Dudhat
Read original paper ↗ ·N-Succinylated Canonical vs. Dehydropeptides: Contrasting Self-Assembly Pathways and Hydrogel Properties
Gels · 2026
Teresa Pereira, André Carvalho, Filipe Teixeira, Andreia Patrícia Magalhães, David M. Pereira, Loic Hugues Gilles Hilliou, Antero Abrunhosa, Manuel Bañobre‐López, Paula M. T. Ferreira, José Alberto Martins
Read original paper ↗ ·Building tomorrow’s medicines: how robotic synthesis is actualizing AI’s drug discovery promise
Expert Opinion on Drug Discovery · 2026
D Manoj Kumar
Read original paper ↗ ·Mechanism-guided gated attention network with uncertainty quantification for robust soft sensing in complex industrial processes
Applied Soft Computing · 2026
Changwei Liu, Jiadong Lou, Guangwei Wen, Guoqiang Li, Bei Sun, Xiaojun Liang
Read original paper ↗ ·Green Chemistry Strategies: Achieving Sustainability in Metal‐Based Compounds and Nanomaterials
ChemistrySelect · 2026
Zi Xuan Lok, Mei Sween Tan, Kuan Teng Tan, Swee Pin Yeap, Kok‐Sing Lim, May Lee Low
Read original paper ↗ ·High-Throughput Methods in Materials Science (Part I): A Review of Chemical and Physical Methods and Automated Sample Logistics
Materials · 2026
Krzysztof M. Nowak, Robert Edward Przekop
Read original paper ↗ ·Interpretable Small-Sample Deep Learning with Approximate Attribution Enhancement for Atomically Precise Gold Nanoclusters Synthesis
Molecules · 2026
Ziyue You, Yitong Qin, Yubing Gao, Zhengzhi Mu, Fu Liu, Shuzhi Sam Ge
Read original paper ↗ ·A survey of transformer and LLM-based architectures, workflows, and systems in drug discovery
Journal of Computer-Aided Molecular Design · 2026
Stefanos Tsimenidis, Εleni Vrochidou, George A. Papakostas
Read original paper ↗ ·Adaptive prioritized expansion for cost-conscious retrosynthetic route planning
European Journal of Medicinal Chemistry · 2026
Liu Shuan, Jingwen Wang, Shaoye Zhang, Jianbo Qiao, Guanhe Li, Hanjun Zhao, Rao Zeng, Xiaorui Kang, Fang Fang, Leyi Wei
Read original paper ↗ ·