Papers citing Reaction classification and yield prediction using the differential reaction fingerprint DRFP
Application of Transformers to Chemical Synthesis
Molecules · 2025
dong zhe Jin, Yuan Liang, Zihao Xiong, Xiaojie Yang, Haifeng Wang, Jie Zeng, Shuang‐Xi Gu
Read original paper ↗ ·Improving the Reliability of, and Confidence in, DFT Functional Benchmarking through Active Learning
Journal of Chemical Theory and Computation · 2025
Javier Emilio Alfonso Ramos, Carlo Adamo, Éric A. G. Brémond, Thijs Stuyver
Read original paper ↗ ·HiRXN: Hierarchical Attention-Based Representation Learning for Chemical Reaction
Journal of Chemical Information and Modeling · 2025
Yahui Cao, Tao Zhang, Xin Wayne Zhao, Haotong Li
Read original paper ↗ ·An active representation learning method for reaction yield prediction with small-scale data
Communications Chemistry · 2025
Peng-Xiang Hua, Zhen Huang, Zheyuan Xu, Qiang Zhao, Chen-Yang Ye, Yi‐Feng Wang, Yun‐He Xu, Yao Fu, Hu Ding
Read original paper ↗ ·Multi‐modal Homogeneous Chemical Reaction Performance Prediction with Graph and Chemical Language Information
Chinese Journal of Chemistry · 2025
Shen Wang, Weiren Zhao, Yining Liu, Yang Li
Read original paper ↗ ·SynTemp : Efficient Extraction of Graph-Based Reaction Rules from Large-Scale Reaction Databases
Journal of Chemical Information and Modeling · 2025
Tieu-Long Phan, Klaus Weinbauer, Marcos E. González Laffitte, Pan Yingjie, Daniel Merkle, Jakob L. Andersen, Rolf Fagerberg, Christoph Flamm A, Peter Florian Stadler
Read original paper ↗ ·YieldFCP: Enhancing Reaction Yield Prediction via Fine-grained Cross-modal Pre-training
Artificial Intelligence Chemistry · 2025
Runhan Shi, Gufeng Yu, Letian Chen, Yang Yang
Read original paper ↗ ·Machine Learning Accelerated Analysis of Chemical Reaction Networks for Gas-Phase Reaction Systems
Industrial & Engineering Chemistry Research · 2025
Yan Liu, Yiming Mo, Youwei Cheng
Read original paper ↗ ·Discovery, design, and engineering of enzymes based on molecular retrobiosynthesis
mLife · 2025
Ancheng Chen, Xiangda Peng, Tao Shen, Liangzhen Zheng, Di Wu, Sheng Wang
Read original paper ↗ ·Enhancing chemical reaction search through contrastive representation learning and human-in-the-loop
Journal of Cheminformatics · 2025
Youngchun Kwon, Hyunjeong Jeon, Joon Hyuk Choi, Youn-Suk Choi, Seokho Kang
Read original paper ↗ ·Local reaction condition optimization via machine learning
Journal of Molecular Modeling · 2025
Wenhuan Song, Honggang Sun
Read original paper ↗ ·DeepMolecules: a web server for predicting enzyme and transporter–small molecule interactions
Nucleic Acids Research · 2025
Alexander Kroll, Yvan Rousset, Thomas Spitzlei, Martin J. Lercher
Read original paper ↗ ·Exploring BERT for Reaction Yield Prediction: Evaluating the Impact of Tokenization, Molecular Representation, and Pretraining Data Augmentation
Journal of Chemical Information and Modeling · 2025
Adrian Krzyzanowski, Stephen D. Pickett, Péter Pogány
Read original paper ↗ ·Bridging chemistry and artificial intelligence by a reaction description language
Nature Machine Intelligence · 2025
Jiacheng Xiong, Wei Zhang, Yinquan Wang, Jiatao Huang, Yuqi Shi, Mingyan Xu, Manjia Li, Zunyun Fu, Xiangtai Kong, Yitian Wang, Zhaoping Xiong, Mingyue Zheng
Read original paper ↗ ·Towards global reaction feasibility and robustness prediction with high throughput data and bayesian deep learning
Nature Communications · 2025
Haowen Zhong, Yilan Liu, Haibin Sun, Yuru Liu, Rentao Zhang, Baochen Li, Yi Yang, Yuqing Huang, Fei Yang, Frankie S. Mak, Klement Foo, Sen Lin, Tianshu Yu, Peng Wang, Xiaoxue Wang
Read original paper ↗ ·Applying Active Learning toward Building a Generalizable Model for Ni-Photoredox Cross-Electrophile Coupling of Aryl and Alkyl Bromides
Journal of the American Chemical Society · 2025
Lucas W. Souza, Nathan D. Ricke, Braden C. Chaffin, Michael William-Patrick Fortunato, Shutian Jiang, Cihan Soylu, Thomas Caya, Sii Hong Lau, Katherine A. Wieser, Abigail G. Doyle, Kian L. Tan
Read original paper ↗ ·Developing Pharmaceutically Relevant Pd-Catalyzed C–N Coupling Reactivity Models Leveraging High-Throughput Experimentation
Journal of the American Chemical Society · 2025
Seung Kyun Ha, Dipannita Kalyani, Michael S. West, Jessica A. Xu, Yu‐hong Lam, Thomas J. Struble, Spencer D. Dreher, Shane W. Krska, Stephen L. Buchwald, Klavs F. Jensen
Read original paper ↗ ·Interpretation of chemical reaction yields with graph neural additive network
Machine Learning Science and Technology · 2025
Youngchun Kwon, Yongsik Jung, Youn-Suk Choi, Seokho Kang
Read original paper ↗ ·A Mamba-based foundation model for materials
npj Artificial Intelligence · 2025
Eduardo Almeida Soares, Emílio Vital Brazil, Victor Yukio Shirasuna, Dmitry Yu. Zubarev, Renato Cerqueira, Kristin Schmidt
Read original paper ↗ ·General Chemically Intuitive Atom- and Bond-Level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction
Journal of Chemical Information and Modeling · 2025
Miguel Nouman, Richard B. Canty, Brent A. Koscher, Matthew A. McDonald, Klavs F. Jensen
Read original paper ↗ ·Construction of Training Datasets for Chemical Reactivity Prediction Through Computational Means
Venue not supplied by source · 2025
Thijs Stuyver, Javier Emilio Alfonso Ramos
Read original paper ↗ ·Predicting Reactivity with Machine Learning
Venue not supplied by source · 2025
Lauriane Jacot‐Descombes, Kjell Jorner
Read original paper ↗ ·HiCLR: Knowledge-Induced Hierarchical Contrastive Learning with Retrosynthesis Prediction Yields a Reaction Foundation Model
JACS Au · 2025
Jialu Wu, Jialu Wu, Yiheng Zhu, Xiaorui Wang, Yitong Li, Mingze Yin, Tianyue Wang, Yuqiang Han, Yu Kang, Yafeng Deng, Jian Wu, Jian Wu, Chang‐Yu Hsieh, Tingjun Hou
Read original paper ↗ ·The converging moment of chemistry and artificial intelligence: a review and outlook
Scientia Sinica Chimica · 2025
Wei Zhang, Yidong Zhang, Jiacheng Xiong, Mingyue Zheng, Kaixian Chen
Read original paper ↗ ·An open-source family of large encoder-decoder foundation models for chemistry
Communications Chemistry · 2025
Eduardo Almeida Soares, Emílio Vital Brazil, Victor Yukio Shirasuna, Dmitry Yu. Zubarev, Renato Cerqueira, Kristin Schmidt
Read original paper ↗ ·log-RRIM: Yield Prediction via Local-to-Global Reaction Representation Learning and Interaction Modeling
Journal of Chemical Information and Modeling · 2025
Xiaoying Hu, Ziqi Chen, Daniel Adu-Ampratwum, Xia Ning
Read original paper ↗ ·Agnostic Tools for Life Detection: A Multiscale Approach to Biological and Chemical Reaction Networks
bioRxiv (Cold Spring Harbor Laboratory) · 2025
Bruno Cuevas-Zuviría, Zachary R. Adam, Cathryn D. Sephus, Daniel Cove, Betül Kaçar
Read original paper ↗ ·Optimizing Model Learning Performance on a Challenging Heck Reaction Yield Data Set
The Journal of Organic Chemistry · 2025
Shen Wang, Yining Liu, Weiren Zhao, Yang Li
Read original paper ↗ ·Designing Buchwald–Hartwig Reaction Graph for Yield Prediction
The Journal of Organic Chemistry · 2025
Weiren Zhao, Shen Wang, Yang Li
Read original paper ↗ ·MITE: the Minimum Information about a Tailoring Enzyme database for capturing specialized metabolite biosynthesis
Nucleic Acids Research · 2025
Adriano Rutz, Daniel Probst, César Aguilar, Daniel Yuri Akiyama, Fabrizio Alberti, Hannah E. Augustijn, Nicole E. Avalon, Christine Beemelmanns, Hellen Bertoletti Barbieri, Friederike Biermann, Alan James Bridge, Esteban Charria‐Girón, Russell John Cox, Max Crüsemann, Paul M. D’Agostino, Marc Feuermann, Jennifer Gerke, Karina Gutiérrez-García, Jonathan E Holme, Ji-Yeon Hwang, Riccardo Iacovelli, Júlio César Jeronimo Barbosa, Navneet Kaur, Martin Klapper, Anna M. Köhler, Aleksandra E. Korenskaia, Noel Kubach, Byung Tae Lee, Catarina Loureiro, Shrikant Subhash Mantri, Simran Narula, David Meijer, Jorge Carlos Navarro-Muñoz, Giang‐Son Nguyen, Sunaina Paliyal, Mohit Panghal, Latika Rao, Simon Sieber, Nika Sokolova, Sven T. Sowa, Judit Szenei, Barbara R. Terlouw, Heiner G Weddeling, Jingwei Yu, Nadine Ziemert, Tilmann Weber, Kai Blin, Justin J. J. van der Hooft, Marnix H. Medema, Mitja M. Zdouc
Read original paper ↗ ·Graph Neural Networks in Modern AI-Aided Drug Discovery
Chemical Reviews · 2025
Odin Zhang, Haitao Lin, Xujun Zhang, Xiaorui Wang, Zhenxing Wu, Qing Ye, Weibo Zhao, Jike Wang, Kejun Ying, Yu Kang, Chang‐Yu Hsieh, Tingjun Hou
Read original paper ↗ ·Mechanism-Aware Deep Learning for Polar Reaction Prediction
Journal of the American Chemical Society · 2025
Ryan J. Miller, Alexander E. Dashuta, Brayden Rudisill, David L. Van Vranken, Pierre Baldi
Read original paper ↗ ·Metal-catalyzed homogeneous catalytic transfer hydrogenation: A data-driven approach
Molecular Catalysis · 2025
Alfredo Pereira, Oleksandra S. Trofymchuk
Read original paper ↗ ·SynCat: molecule-level attention graph neural network for precise reaction classification
Digital Discovery · 2025
Phuoc-Chung Van Nguyen, Van-Thinh To, Ngoc-Vi Nguyen Tran, Tieu-Long Phan, Tuyen Ngoc Truong, Thomas Gärtner, Daniel Merkle, Peter Florian Stadler
Read original paper ↗ ·Efficient Machine Learning for Yield Prediction in Transition Metal-Catalyzed meta -C(sp 2 )–H Bond Activation and Other Reactions
ACS Catalysis · 2025
Supratim Ghosh, Nupur Jain, Raghavan B. Sunoj
Read original paper ↗ ·A virtual platform for automated hybrid organic-enzymatic synthesis planning
Nature Communications · 2025
Xiaorui Wang, Xiaodan Yin, Xujun Zhang, Huifeng Zhao, Shukai Gu, Zhenxing Wu, Odin Zhang, Wenjia Qian, Yuansheng Huang, Yuquan Li, Dejun Jiang, Mingyang Wang, Huanxiang Liu, Xiaojun Yao, Chang‐Yu Hsieh, Tingjun Hou
Read original paper ↗ ·Design and Experimental Validation of a Photocatalyst Recommender Based on a Large Language Model
Angewandte Chemie · 2025
Francis Millward, Michał Kulczykowski, Jay Badland‐Shaw, Sara Szymkuć, Rajan Suraksha, Aniket Kumar Srivastawa, Violaine Manet, Máire Griffin, Megan Amy Bryden, Thomas A. Comerford, Lea Hämmerling, Aminata Mariko, Bartosz A. Grzybowski, Eli Zysman‐Colman
Read original paper ↗ ·Design and Experimental Validation of a Photocatalyst Recommender Based on a Large Language Model
Angewandte Chemie International Edition · 2025
Francis Millward, Michał Kulczykowski, Jay Badland‐Shaw, Sara Szymkuć, Rajan Suraksha, Aniket Kumar Srivastawa, Violaine Manet, Máire Griffin, Megan Amy Bryden, Thomas A. Comerford, Lea Hämmerling, Aminata Mariko, Bartosz A. Grzybowski, Eli Zysman‐Colman
Read original paper ↗ ·Catalyst-Free C–N Coupling under Ambient Conditions via High-Throughput Microdroplet Reactions
The Journal of Organic Chemistry · 2025
Jie Li, Santeri Aikonen, Nicolás M. Morato, Bo Nan Hao, Zhicai Shi, Iulia I. Strambeanu, R. Graham Cooks
Read original paper ↗ ·ChemOrigins: a community-curated database for origins-of-life chemistry
Interface Focus · 2025
Bruno Cuevas-Zuviría, Zachary R. Adam, Daniel Cove, Betül Kaçar
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 ↗ ·EnzFinder: a sustainable alternative to chemical synthesis
Digital Discovery · 2026
Akriti Jain, Nishtha Pandey, Arijit Roy
Read original paper ↗ ·Protocol-guided evaluation of reaction yield prediction under predictable distribution shifts: a review
Reaction Chemistry & Engineering · 2026
Zhengtong Qiu, Haoyu Yuan, Ao Chen, Chaonan Mu
Read original paper ↗ ·Understanding key NOx/hydrocarbon interactions via Ṙ + HNO = RH + NO for alkyl, alkenyl and alkynyl radicals: ab initio kinetics and ML-based rate coefficient prediction
Proceedings of the Combustion Institute · 2026
Hao Jin, Hongqing Wu, Ruoyue Tang, Yang Li, Song Cheng
Read original paper ↗ ·Enhancing kcat prediction through residue-aware attention mechanism and pre-trained representations
Communications Biology · 2026
Yunxiang Cai, Fengya Ge, Chuanlei Zhang, Hao Chen, Xuan Qi, Xiaoping Liao, Lin Wang
Read original paper ↗ ·Enzyformer: a two-stage pretrained model for enzymatic retrosynthesis
Journal of Cheminformatics · 2026
Tiantao Liu, Jiangcheng Xu, Xinke Zhan, Shaolong Lin, Shirley W. I. Siu
Read original paper ↗ ·A geometric foundation model for enzyme retrieval with evolutionary insights
Nature Catalysis · 2026
Yong Liu, Chenqing Hua, Menglong Xu, Tao Zeng, Jiahua Rao, Zhongyue Zhang, Rongjie Wu, Jing‐Ke Weng, Connor W. Coley, Shuangjia Zheng
Read original paper ↗ ·EnzFinder: a sustainable alternative to chemical synthesis
bioRxiv (Cold Spring Harbor Laboratory) · 2026
Akriti Jain, Nishtha Pandey, Arijit Roy
Read original paper ↗ ·ChemTorch: A Deep Learning Framework for Benchmarking and Developing Chemical Reaction Property Prediction Models
Journal of Chemical Information and Modeling · 2026
Jasper De Landsheere, Anton Zamyatin, Johannes Karwounopoulos, Esther Heid
Read original paper ↗ ·ReMol: A Chemical Reaction Knowledge-Guided Self-Supervised Molecular Image Representation Learning Framework
IEEE Journal of Biomedical and Health Informatics · 2026
Zhixiang Cheng, Hongxin Xiang, Mingquan Liu, Li Zeng, Xiangxiang Zeng, Bosheng Song
Read original paper ↗ ·