Papers citing Machine Learning in Computer-Aided Synthesis Planning
A robotic platform for flow synthesis of organic compounds informed by AI planning
Science · 2019-08-08
Connor W. Coley, Dale A. Thomas, Justin A. M. Lummiss, Jonathan N. Jaworski, Christopher P. Breen, Victor L. Schultz, Travis Hart, Joshua Fishman, Luke Rogers, Hanyu Gao, Robert W. Hicklin, Pieter P. Plehiers, Joshua Byington, John S. Piotti, William H. Green, A. John Hart, Timothy F. Jamison, Klavs F. Jensen
Read original paper ↗ ·Bayesian probabilistic modeling in pharmaceutical process development
AIChE Journal · 2019-08-20
José E. Tábora, Federico Lora Gonzalez, Jean W. Tom
Read original paper ↗ ·Synthetic organic chemistry driven by artificial intelligence
Nature Reviews Chemistry · 2019-08-21
A. Filipa Almeida, Rui Moreira, Tiago Rodrigues
Read original paper ↗ ·Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction
ACS Central Science · 2019-08-30
Philippe Schwaller, Teodoro Laino, Théophile Gaudin, Peter Bolgar, Christopher A. Hunter, Costas Bekas, Alpha A. Lee
Read original paper ↗ ·Anthropogenic biases in chemical reaction data hinder exploratory inorganic synthesis
Nature · 2019-09-11
Xiwen Jia, Allyson Lynch, Yuheng Huang, Matthew Danielson, Immaculate Lang’at, Alexander Milder, Aaron Ruby, Hao Wang, Sorelle A. Friedler, Alexander J. Norquist, Joshua Schrier
Read original paper ↗ ·BigSMILES: A Structurally-Based Line Notation for Describing Macromolecules
ACS Central Science · 2019-09-12
Tzyy‐Shyang Lin, Connor W. Coley, Hidenobu Mochigase, Haley K. Beech, Wencong Wang, Zi Wang, Eliot Woods, Stephen L. Craig, Jeremiah A. Johnson, Julia A. Kalow, Klavs F. Jensen, Bradley D. Olsen
Read original paper ↗ ·Development and Application of a Data-Driven Reaction Classification Model: Comparison of an Electronic Lab Notebook and Medicinal Chemistry Literature
Journal of Chemical Information and Modeling · 2019-09-17
Gian Marco Ghiandoni, Michael J. Bodkin, Beining Chen, Dimitar Hristozov, James E. A. Wallace, James Webster, Valerie J. Gillet
Read original paper ↗ ·Autonome Entdeckung in den chemischen Wissenschaften, Teil I: Fortschritt
Angewandte Chemie · 2019-09-25
Connor W. Coley, Natalie S. Eyke, Klavs F. Jensen
Read original paper ↗ ·Autonomous Discovery in the Chemical Sciences Part I: Progress
Angewandte Chemie International Edition · 2019-09-25
Connor W. Coley, Natalie S. Eyke, Klavs F. Jensen
Read original paper ↗ ·Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain
ChemRxiv · 2019-09-27
Amol Thakkar, Thierry Kogej, Jean‐Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum
Read original paper ↗ ·Linking synthesis and structure descriptors from a large collection of synthetic records of zeolite materials
Nature Communications · 2019-10-01
Koki Muraoka, Yuki Sada, Daiki Miyazaki, Watcharop Chaikittisilp, Tatsuya Okubo
Read original paper ↗ ·Challenges and Directions for Green Chemical Engineering—Role of Nanoscale Materials
Elsevier eBooks · 2019-10-18
Andrew Guy Livingston, Bernhardt L. Trout, István T. Horváth, Martin D. Johnson, Luigi Vaccaro, Joaquı́n Coronas, Callie W. Babbitt, Xiangliang Zhang, Thalappil Pradeep, Enrico Drioli, John D. Hayler, Kam Chiu Tam, Christian Oliver Kappe, Anthony Gordon Fane, György Székely
Read original paper ↗ ·Learning to Make Generalizable and Diverse Predictions for Retrosynthesis
arXiv (Cornell University) · 2019-10-21
Benson Chen, Tianxiao Shen, Tommi Jaakkola, Regina Barzilay
Read original paper ↗ ·A New World for Chemical Synthesis?
CHIMIA International Journal for Chemistry · 2019-10-24
Steven V. Ley, Yiding Chen, Daniel E. Fitzpatrick, Oliver S. May
Read original paper ↗ ·Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical Research
Frontiers in Pharmacology · 2019-11-05
Laurianne David, Josep Arús‐Pous, Johan Karlsson, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Jan M. Kriegl, Bernd Beck, Hongming Chen
Read original paper ↗ ·Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain
Chemical Science · 2019-11-05
Amol Thakkar, Thierry Kogej, Jean‐Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum
Read original paper ↗ ·An intelligent decision support system for production planning based on machine learning
Journal of Intelligent Manufacturing · 2019-11-07
Germán González Rodríguez, José M. González-Cava, Juan Albino Méndez Pérez
Read original paper ↗ ·Synergy Between Expert and Machine‐Learning Approaches Allows for Improved Retrosynthetic Planning
Angewandte Chemie International Edition · 2019-11-21
Tomasz Badowski, Ewa P. Gajewska, Karol Molga, Bartosz A. Grzybowski
Read original paper ↗ ·Synergy Between Expert and Machine‐Learning Approaches Allows for Improved Retrosynthetic Planning
Angewandte Chemie · 2019-11-21
Tomasz Badowski, Ewa P. Gajewska, Karol Molga, Bartosz A. Grzybowski
Read original paper ↗ ·Chemical product design – recent advances and perspectives
Current Opinion in Chemical Engineering · 2019-11-22
Lei Zhang, Haitao Mao, Qilei Liu, Rafiqul Gani A
Read original paper ↗ ·Deep Learning for Deep Chemistry: Optimizing the Prediction of Chemical Patterns
Frontiers in Chemistry · 2019-11-26
Tânia F. G. G. Cova, Alberto A. C. C. Pais
Read original paper ↗ ·Prediction and Interpretable Visualization of Retrosynthetic Reactions Using Graph Convolutional Networks
Journal of Chemical Information and Modeling · 2019-11-26
Shoichi Ishida, Kei Terayama, Ryosuke Kojima, Kiyosei Takasu, Yasushi Okuno
Read original paper ↗ ·AI-assisted synthesis prediction
Drug Discovery Today Technologies · 2019-12-01
Simon Johansson, Amol Thakkar, Thierry Kogej, Esben Jannik Bjerrum, Samuel Genheden, Tomas Bastys, Christos C. Kannas, Alexander Schliep, Hongming Chen, Ola Engkvist
Read original paper ↗ ·Rethinking drug design in the artificial intelligence era
Nature Reviews Drug Discovery · 2019-12-04
Petra Schneider, W. Patrick Walters, Alleyn T. Plowright, Norman Sieroka, Jennifer Listgarten, Robert A. Goodnow, Jasmin Fisher, Johanna M. Jansen, José S. Duca, Thomas S. Rush, Matthias Zentgraf, John E. Hill, Elizabeth Krutoholow, Matthias Köhler, Jeff Blaney, Kimito Funatsu, Chris Luebkeman, Gisbert Schneider
Read original paper ↗ ·Exploration of flow reaction conditions using machine-learning for enantioselective organocatalyzed Rauhut–Currier and [3+2] annulation sequence
Chemical Communications · 2019-12-09
Masaru Kondo, H. D. P. Wathsala, Makoto Sako, Yutaro Hanatani, Kazunori Ishikawa, Satoshi Hara, Takayuki Takaai, Takashi Washio, Shinobu Takizawa, Hiroaki Sasai
Read original paper ↗ ·Predicting Retrosynthetic Reactions Using Self-Corrected Transformer Neural Networks
Journal of Chemical Information and Modeling · 2019-12-11
Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang, Jun Xu, Yuedong Yang
Read original paper ↗ ·De novo Molecular Design with Generative Long Short-term Memory
CHIMIA International Journal for Chemistry · 2019-12-18
Francesca Grisoni, Gisbert Schneider
Read original paper ↗ ·Algorithmic Discovery of Tactical Combinations for Advanced Organic Syntheses
Chem · 2019-12-19
Ewa P. Gajewska, Sara Szymkuć, Piotr Dittwald, Michał Piotr Startek, Oskar Popik, Jacek Młynarski, Bartosz A. Grzybowski
Read original paper ↗ ·Machine Learning Transition Temperatures from 2D Structure
Journal of Molecular Graphics and Modelling · 2019-12-19
Andrew E. Sifain, Betsy M. Rice, Samuel H. Yalkowsky, Brian C. Barnes
Read original paper ↗ ·Reactants, Products, and Transition States of Elementary Chemical Reactions Based on Quantum Chemistry
ChemRxiv · 2019-12-23
Colin A. Grambow, Lagnajit Pattanaik, William H. Green
Read original paper ↗ ·Machine Learning Assisted Synthesis of Metal–Organic Nanocapsules
Journal of the American Chemical Society · 2019-12-24
Yunchao Xie, Chen Zhang, Xiangquan Hu, Chi Zhang, Steven P. Kelley, Jerry L. Atwood, Jian Lin
Read original paper ↗ ·Applying support-vector machine learning algorithms toward predicting host–guest interactions with cucurbit[7]uril
Physical Chemistry Chemical Physics · 2020-01-01
Anthony Tabet, Thomas Gebhart, Guanglu Wu, Charlie A. Readman, Merrick Pierson Smela, Vijay Kumar Rana, Cole Baker, Harry J. C. J. Bulstrode, Polina O. Anikeeva, David H. Rowitch, Oren A. Scherman
Read original paper ↗ ·Artificial neural networks for the prediction of solvation energies based on experimental and computational data
Physical Chemistry Chemical Physics · 2020-01-01
Jiyoung Yang, Matthias J. Knape, Oliver Burkert, Virginia Mazzini, Alexander Jung, Vincent S. J. Craig, Ramón Alain Miranda‐Quintana, Erich Bluhmki, Jens Smiatek
Read original paper ↗ ·Automatic retrosynthetic route planning using template-free models
Chemical Science · 2020-01-01
Kangjie Lin, Youjun Xu, Jianfeng Pei, Luhua Lai
Read original paper ↗ ·Characterizing the Metal–Ligand Bond Strength via Vibrational Spectroscopy: The Metal–Ligand Electronic Parameter (MLEP)
Topics in organometallic chemistry · 2020-01-01
Elfi Kraka, Marek Freindorf
Read original paper ↗ ·Correction: Exploration of flow reaction conditions using machine-learning for enantioselective organocatalyzed Rauhut–Currier and [3+2] annulation sequence
Chemical Communications · 2020-01-01
Masaru Kondo, H. D. P. Wathsala, Makoto Sako, Yutaro Hanatani, Kazunori Ishikawa, Satoshi Hara, Takayuki Takaai, Takashi Washio, Shinobu Takizawa, Hiroaki Sasai
Read original paper ↗ ·Digitising chemical synthesis in automated and robotic flow
Chemical Science · 2020-01-01
Tomas Hardwick, Nisar Ahmed
Read original paper ↗ ·Discovery of a synthesis method for a difluoroglycine derivative based on a path generated by quantum chemical calculations
Chemical Science · 2020-01-01
Tsuyoshi Mita, Yu Harabuchi, Satoshi Maeda
Read original paper ↗ ·DRACON: disconnected graph neural network for atom mapping in chemical reactions
Physical Chemistry Chemical Physics · 2020-01-01
Filipp Nikitin, Olexandr Isayev, Vadim Strijov
Read original paper ↗ ·Generating transition states of isomerization reactions with deep learning
Physical Chemistry Chemical Physics · 2020-01-01
Lagnajit Pattanaik, John Ingraham, Colin A. Grambow, William H. Green
Read original paper ↗ ·Graph-based machine learning interprets and predicts diagnostic isomer-selective ion–molecule reactions in tandem mass spectrometry
Chemical Science · 2020-01-01
Jonathan A. Fine, Judy Kuan‐Yu Liu, Armen G. Beck, Kawthar Zeyad Alzarieni, Xin Ma, Victoria M. Boulos, Hilkka I. Kenttämaa, Gaurav Chopra
Read original paper ↗ ·Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex
Chemical Science · 2020-01-01
Pascal Friederich, Gabe Gomes, Riccardo De Bin, Alán Aspuru‐Guzik, David Balcells
Read original paper ↗ ·Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
Chemical Science · 2020-01-01
Philippe Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H Nair, Rico Andreas Haeuselmann, Riccardo Pisoni, Costas Bekas, Anna Iuliano, Teodoro Laino
Read original paper ↗ ·QSAR without borders
Chemical Society Reviews · 2020-01-01
Eugene N. Muratov, Jürgen Bajorath, Robert P. Sheridan, Igor V. Tetko, Dmitry A. Filimonov, Vladimir Poroikov, Tudor Ionel Oprea, Igor I. Baskin, Alexandre A. Varnek, Adrián E. Roitberg, Olexandr Isayev, Stefano Curtalolo, Denis Fourches, Yoram Cohen, Alán Aspuru‐Guzik, David Alan Winkler, Dimitris K. Agrafiotis, Artem R Cherkasov, Alexander Tropsha
Read original paper ↗ ·Quantum-mechanical transition-state model combined with machine learning provides catalyst design features for selective Cr olefin oligomerization
Chemical Science · 2020-01-01
Steven M. Maley, Doo‐Hyun Kwon, Nick Rollins, Johnathan C. Stanley, Orson L. Sydora, Steven M. Bischof, Daniel H. Ess
Read original paper ↗ ·Toward a digital polymer reaction engineering
Advances in chemical engineering · 2020-01-01
Stefano Lazzari, Andree Lischewski, Yury Orlov, Peter Deglmann, Andreas Daiss, Eduard Schreiner, Hugo M. Vale
Read original paper ↗ ·Towards efficient discovery of green synthetic pathways with Monte Carlo tree search and reinforcement learning
Chemical Science · 2020-01-01
Xiaoxue Wang, Yujie Qian, Hanyu Gao, Connor W. Coley, Yiming Mo, Regina Barzilay, Klavs F. Jensen
Read original paper ↗ ·Exploring Novel Biologically-Relevant Chemical Space Through Artificial Intelligence: The NCATS ASPIRE Program
Frontiers in Robotics and AI · 2020-01-09
Katharine K. Duncan, Dobrila D. Rudnicki, Christopher P. Austin, Danilo A. Tagle
Read original paper ↗ ·Catalytic materials and chemistry development using a synergistic combination of machine learning and ab initio methods
Computational Materials Science · 2020-01-16
Nilesh Varadan Orupattur, Samir H. Mushrif, Vinay Prasad
Read original paper ↗ ·Synthesis of Benzodiazepines Through Ring Opening/Ring Closure of Benzimidazole Salts
Chemistry - A European Journal · 2020-01-17
Tao Sheng, Qingqing Bu, Qianqian Shi, Donghui Wei, Bin Dai, Ning Liu
Read original paper ↗ ·