Papers citing Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery
Assessment of fine-tuned large language models for real-world chemistry and material science applications
Chemical Science · 2024-11-22
Joren Van Herck, M.V. Gil, Kevin Maik Jablonka, Alex Abrudan, Andy S. Anker, Mehrdad Asgari, Ben J. Blaiszik, Antonio Buffo, Leander Choudhury, Clémence Corminbœuf, Hilal Daglar, Amir Mohammad Elahi, Ian T Foster, Susana García, Matthew Garvin, Guillaume Godin, Lydia L. Good, Jianan Gu, Noémie Xiao Hu, Xin Jin, Tanja Junkers, Seda Keskın, Tuomas P. J. Knowles, Rubén Laplaza, Michele Lessona, Sauradeep Majumdar, Hossein Mashhadimoslem, Ruaraidh D. McIntosh, Seyed Mohamad Moosavi, Beatriz Mouriño, Francesca Nerli, C. Pevida, Neda Poudineh, Mahyar Rajabi Kochi, Kadi Liis Saar, Fahimeh Hooriabad Saboor, Morteza Sagharichiha, K. J. Schmidt, Jiale Shi, Elena Simone, Dennis Svatunek, Marco Taddei, Igor V. Tetko, D. Tolnai, Sahar Vahdatifar, Jonathan K. Whitmer, D. C. Florian Wieland, Regine Willumeit‐Römer, Andreas Züttel, Berend Smit
Read original paper ↗ ·An automatic end-to-end chemical synthesis development platform powered by large language models
Nature Communications · 2024-11-23
Yixiang Ruan, Chenyin Lu, Ning Xu, Yuchen He, Yi-Xin Chen, Jian Zhang, Jun Xuan, Jian‐Zhang Pan, Qun Fang, Hanyu Gao, Xiaodong Shen, Ning Ye, Qiang Zhang, Yiming Mo
Read original paper ↗ ·Reacon: a template- and cluster-based framework for reaction condition prediction
Chemical Science · 2024-12-06
Zihan Wang, Kangjie Lin, Jianfeng Pei, Luhua Lai
Read original paper ↗ ·Fundamental understanding of fluorophenol-derived dual organocatalysts for ring-opening polymerization of lactide
New Journal of Chemistry · 2024-12-13
Guo Fengzhen, Jiawen Dai, Shaoju Cao, Yaling Yin, Zhenjiang Li, Jie Sun, Jin Huang, Kai Guo
Read original paper ↗ ·Computational tools for the prediction of site- and regioselectivity of organic reactions
Chemical Science · 2025-01-01
Lukas M. Sigmund, Michele Assante, Magnus J. Johansson, Per‐Ola Norrby, Kjell Jorner, Mikhail Kabeshov
Read original paper ↗ ·Data-driven recommendation of agents, temperature, and equivalence ratios for organic synthesis
Chemical Science · 2025-01-01
Xiaoqi Sun, Jiannan Liu, Babak A. Mahjour, Klavs F. Jensen, Connor W. Coley
Read original paper ↗ ·Electronic effects in early transition metal catalyzed olefin polymerization: challenges in featurization and descriptor strengths and weaknesses
Dalton Transactions · 2025-01-01
Christian Ehm, Gianluigi Galasso, Antonio Vittoria, Pietro Oriente, Luigi Maiale, Peter H. M. Budzelaar, Roberta Cipullo, Vincenzo Busico
Read original paper ↗ ·Investigation of arene and heteroarene nitration supported by high-throughput experimentation and machine learning
Digital Discovery · 2025-01-01
Taline Kerackian, Clément Wespiser, Matthieu Daniel, Éric Pasquinet, Eugénie Romero
Read original paper ↗ ·Accelerating the Development of Sustainable Catalytic Processes through Data Science
Organic Process Research & Development · 2025-01-02
Jason M. Stevens, Jacob M. Ganley, Matthew J. Goldfogel, Ariel Furman, Steven R. Wisniewski
Read original paper ↗ ·Data Checking of Asymmetric Catalysis Literature Using a Graph Neural Network Approach
Molecules · 2025-01-16
Eduardo Aguilar-Bejarano, Viraj Deorukhkar, Simon Woodward
Read original paper ↗ ·Data Science-Driven Discovery of Optimal Conditions and a Condition-Selection Model for the Chan–Lam Coupling of Primary Sulfonamides
ACS Catalysis · 2025-01-24
Shivaani S. Gandhi, Giselle Z. Brown, Santeri Aikonen, Jordan S. Compton, Paulo Neves, Jesus I. Martinez Alvarado, Iulia I. Strambeanu, Kristi A. Leonard, Abigail G. Doyle
Read original paper ↗ ·An active representation learning method for reaction yield prediction with small-scale data
Communications Chemistry · 2025-02-10
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 ↗ ·C–H Aminoalkylation of 5-Membered Heterocycles: Influence of Descriptors, Data Set Size, and Data Quality on the Predictiveness of Machine Learning Models and Expansion of the Substrate Space Beyond 1,3-Azoles
The Journal of Organic Chemistry · 2025-02-11
Stephanie Felten, Cyndi Qixin He, Marion H. Emmert
Read original paper ↗ ·minChemBio: Expanding Chemical Synthesis with Chemo-Enzymatic Pathways Using Minimal Transitions
ACS Synthetic Biology · 2025-02-14
Mohit Anand, Vikas Upadhyay, Costas D. Maranas
Read original paper ↗ ·Bidirectional Chemical Intelligent Net: A unified deep learning–based framework for predicting chemical reaction
Chinese Chemical Letters · 2025-02-19
Xi Xue, Kai Chen, Hanyu Sun, Xiangying Liu, Xue Liu, Shize Li, Jingjie Yan, Yu Peng, Mohammad S. Mubarak, Ahmed Al‐Harrasi, Hai‐Yu Hu, Yafeng Deng, Xiandao Pan, Xiaojian Wang
Read original paper ↗ ·Advancing extrapolative predictions of material properties through learning to learn using extrapolative episodic training
Communications Materials · 2025-02-22
Kohei Noda, Araki Wakiuchi, Yoshihiro Hayashi, Ryo Yoshida
Read original paper ↗ ·Challenging Reaction Prediction Models to Generalize to Novel Chemistry
ACS Central Science · 2025-03-12
John Bradshaw, Anji Zhang, Babak A. Mahjour, David Graff, Marwin Segler, Connor W. Coley
Read original paper ↗ ·Deep-Learning-Assisted Understanding of the Self-Assembly of Miktoarm Star Block Copolymers
ACS Nano · 2025-03-12
Congcong Cui, Yuanyuan Cao, Lu Han
Read original paper ↗ ·Unified Deep Learning of Molecular and Protein Language Representations with T5ProtChem
Journal of Chemical Information and Modeling · 2025-04-08
Thomas Kelly, Song Xia, Jieyu Lü, Yingkai Zhang
Read original paper ↗ ·A meta-learning approach for selectivity prediction in asymmetric catalysis
Nature Communications · 2025-04-15
Sukriti Singh, José Miguel Hernández-Lobato
Read original paper ↗ ·Research progress of machine learning in the field of photocatalysis applications
Journal of Industrial and Engineering Chemistry · 2025-04-24
Kun Li, Haoyuan Du, Lei Liu, Hang Yang, Junfei Fang, Dong Li
Read original paper ↗ ·Data accessibility in the chemical sciences: an analysis of recent practice in organic chemistry journals
Beilstein Journal of Organic Chemistry · 2025-05-02
Sally Bloodworth, Cerys Willoughby, Simon John Coles
Read original paper ↗ ·Development of Robust, Efficient and Scalable Transition Metal Catalyzed Transformations: Translation of Reactions from Micromole to Multi-Kilogram Scale Processes
ACS Catalysis · 2025-05-02
Jacob M. Ganley, Candice L. Joe, Eric M. Simmons
Read original paper ↗ ·Machine learning approach for photocatalysis: An experimentally validated case study of photocatalytic dye degradation
Journal of Environmental Management · 2025-05-14
Hassan Refat H. Ali, Muhammad Yasir, Hamza Ul Haq, Ali Can Güler, Milan Masař, Muhammad Nouman Aslam Khan, Michal Machovský, Vladimír Sedlařík, Ivo Kuřitka
Read original paper ↗ ·Simple Units Integration Brings New Reactivity: Neighboring Group Effect in the Synthesis of Polyfunctionalized 5‐Alkenyl‐3‐furanones from γ‐Hydroxyl Enal
Chinese Journal of Chemistry · 2025-05-16
Jun Tan, Chengyan Xie, Youai Qiu, Dengke Ma
Read original paper ↗ ·ASKCOS: Open-Source, Data-Driven Synthesis Planning
Accounts of Chemical Research · 2025-05-21
Zhengkai Tu, Sourabh J. Choure, Mun Hong Fong, Jihye Roh, Itai Levin, Kevin Yu, Joonyoung F. Joung, Nathan N. Morgan, Shih‐Cheng Li, Xiaoqi Sun, Huiqian Lin, Mark Murnin, Jordan P. Liles, Thomas J. Struble, Michael William-Patrick Fortunato, Mengjie Liu, William H. Green, Klavs F. Jensen, Connor W. Coley
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 · 2025-05-22
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 ↗ ·Benchmarking molecular conformer augmentation with context-enriched training: graph-based transformer versus GNN models
Journal of Cheminformatics · 2025-05-22
Cecile Valsecchi, Jose A. Arjona-Medina, Natalia Dyubankova, Нугманов Рамиль Ирекович
Read original paper ↗ ·Hybridised mechanistic and machine learning digital twins for modelling and optimising chemical processes in flow: A comparative analysis of parallel and series-based hybridisation
Chemical Engineering Journal Advances · 2025-06-02
Nur Aliya Nasruddin, Nazrul Islam, Sergio Vernuccio, John Oluwagbemiga Oyekan
Read original paper ↗ ·Optimal Compound Downselection To Promote Diversity and Parallel Chemistry
Journal of Chemical Information and Modeling · 2025-06-02
Jenna C. Fromer, Alexandra D. Volkova, Connor W. Coley
Read original paper ↗ ·Optimization of Catalysts Using Computational Chemistry, Machine Learning, and Cheminformatics
Unknown journal · 2025-06-23
David Dalmau, Juan V. Alegre‐Requena
Read original paper ↗ ·Predicting Reactivity with Machine Learning
Unknown journal · 2025-06-23
Lauriane Jacot‐Descombes, Kjell Jorner
Read original paper ↗ ·Optimizing Vanadium-Catalyzed Epoxidation Reactions: Machine-Learning-Driven Yield Predictions and Data Augmentation
Journal of Chemical Information and Modeling · 2025-06-24
José Ferraz-Caetano, Filipe Teixeira, M. Natália D. S. Cordeiro
Read original paper ↗ ·Developing a Machine Learning Model for Hydrogen Bond Acceptance Based on Natural Bond Orbital Descriptors
The Journal of Organic Chemistry · 2025-07-07
Diêgo Ulysses Melo, Leonardo Martins Carneiro, Mauricio Domingues Coutinho-Neto, Paula Homem‐de‐Mello, Fernando H. Bartoloni
Read original paper ↗ ·Unveiling Unusual Reactivity of SO2 and Unusual Type of S–X Long Bonds
Inorganic Chemistry · 2025-07-08
Shuai Ma, Longfei Li, Xiaofeng Xie, Peng Wang, He Bai, Kan Yang, Xueqing Song, Henry F. Schaefer
Read original paper ↗ ·Discovery of Ni(I) Complexes for CO2 Insertion Enabled by a Machine Learning-Computational-Selection Sequence
Journal of the American Chemical Society · 2025-07-18
Julian A. Hueffel, Mathilde Rigoulet, Sebastian Wellig, Theresa Sperger, Jas S. Ward, Kari T. Rissanen, Franziska Schoenebeck
Read original paper ↗ ·Accelerated Discovery of Energy Transfer-Catalyzed Dearomative Cycloadditions through a Data-Driven Three-Layer Screening Strategy
Journal of the American Chemical Society · 2025-07-23
Debanjan Rana, Carla Hümpel, Ranjini Laskar, Leon Schlosser, Sophie Korgitzsch, Subhabrata Dutta, Constantin Gabriel Daniliuc, Frank Glorius
Read original paper ↗ ·Self-driving laboratories with artificial intelligence: An overview of process systems engineering perspective
Computers & Chemical Engineering · 2025-07-26
You-Hyun Kim, Hayoung Doo, Daeun Shin, Seo Yoon Lee, Seo Yoon Lee, Yugyeong Roh, Seong‐Eun Park, Heejin Song, Yujin Jung, Hyuk Jun Yoo, Sang Soo Han, Jong Woo Kim, Maximilian O. Besenhard, Ye Seol Lee, Jonggeol Na
Read original paper ↗ ·Special Issue: Machine Learning and Data Analysis II
Symmetry · 2025-07-28
Marcin Michalak
Read original paper ↗ ·Electron flow matching for generative reaction mechanism prediction
Nature · 2025-08-20
Joonyoung F. Joung, Mun Hong Fong, Nicholas Casetti, Jordan P. Liles, Ne S. Dassanayake, Connor W. Coley
Read original paper ↗ ·Synergy of Machine Learning and High‐Throughput Experimentation: A Road Toward Autonomous Synthesis
Chemistry - An Asian Journal · 2025-08-28
Rizvi Syed Aal E Ali, Jiaolong Meng, Xuefeng Jiang
Read original paper ↗ ·Optimizing Model Learning Performance on a Challenging Heck Reaction Yield Data Set
The Journal of Organic Chemistry · 2025-09-03
Shen Wang, Yining Liu, Weiren Zhao, Yang Li
Read original paper ↗ ·Conformation Dependent Features of Bisphosphine Ligands
The Journal of Organic Chemistry · 2025-09-22
Brock A. Stenfors, Jamie A. Cadge, Santeri Aikonen, Guilian Luchini, Jessica Wahlers, Kevin Koh, Mikko Muuronen, Maximilian Menche, Mark Pfeifle, Angus B. Keto, Robert S. Paton, Matthew S. Sigman, Olaf Wiest
Read original paper ↗ ·Machine Learning‐Assisted Prediction of Ground‐ and Excited‐State Redox Potentials in Iridium(III) Photocatalysts
Angewandte Chemie International Edition · 2025-10-09
Xuetao Li, Liyang Fan, Chenxi Xiong, Wenxin Nie, Yujiao Dong, Bo Zhu, Wei Guan
Read original paper ↗ ·Machine Learning‐Assisted Prediction of Ground‐ and Excited‐State Redox Potentials in Iridium(III) Photocatalysts
Angewandte Chemie · 2025-10-09
Xuetao Li, Liyang Fan, Chenxi Xiong, Wenxin Nie, Yujiao Dong, Bo Zhu, Wei Guan
Read original paper ↗ ·Artificial intelligence in chemical reaction engineering
Elsevier eBooks · 2025-10-17
Svetlana B. Zueva
Read original paper ↗ ·Three-dimensional geometric deep learning for reaction prediction with equivariant graph transformer
Engineering Applications of Artificial Intelligence · 2025-10-21
Zhouxiang Wang, Hai-Cheng Yi, Zhuhong You, Qiangguo Jin
Read original paper ↗ ·Bond-editing driven electron flow mapping for reaction mechanism modeling
Chinese Chemical Letters · 2025-11-01
Pengyu Liang, Bo Liu, Ruiqiang Lu, Ruiqiang Lu, Jing Li, Yi Tan, Huanxiang Liu, Xiaojun Yao
Read original paper ↗ ·Machine learning prediction of a chemical reaction over 8 decades of energy
Physical Review Research · 2025-11-12
Daniel Julian, Jesús Pérez‐Ríos
Read original paper ↗ ·Advancing predictive modeling in computational chemistry through quantum chemistry, molecular mechanics, and machine learning
Discover Chemistry. · 2025-11-16
Adekunle Babajide Rowaiye, Abiodun Abidemi Folarin, Tobilola O. Akingbade, Joy C. Okoli, Oluwabukunmi Ifedamola Rowaiye, Temitope Ruth Folorunso, Doofan Bur
Read original paper ↗ ·