Accepted Posters to present at the MIT's AI-powered Drug Discovery and Manufacturing Conference 2020. This repository contains the papers and codes (if published) of the posters.
Authors
Renee DesJarlais, Kiran Kumar, Vladimir Chupakhin, Hugo Ceulemans, Dmitrii Rassokhin
Authors
Robin Luo, Yuning Bie
Using Machine Learning vs Molecular Similarity in Predicting Enzymatic Steps in Biochemical Synthesis Routes
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Gian Marco Visani, Michael C. Hughes, Soha Hassoun
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Yiming Mo, Hanyu Gao, Klavs F. Jensen
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Vanessa Isabell Jurtz, Grethe Skovbjerg, Casper Gravesen Salinas, Urmas Roostalu, Louise Pedersen, Bidda Charlotte Rolin, Michael Nyberg, Martijn van de Bunt, Camilla Ingvorsen
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Julie Jiang, Li-Ping Liu, Soha Hassoun
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Wesley Wei Qian, Nathan Russell, Claire L. W. Simons, Yunan Luo, Martin D. Burke, Jian Peng
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Simone Fulle, Carsten Stahlhut, Søren Berg Padkjær
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Nathan Russell, Andrea Palazzolo, Claire Simmons, Martin Burke, Jian Peng
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Binghong Chen, Hanjun Dai, Chengtao Li, Le Song
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Martin Vögele, Ron Dror
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Benjamin D. Madej
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John Ingraham, Vikas K. Garg, Regina Barzilay, Tommi Jaakkola
Transform drug discovery and development with the integration of AI, physics models, and computational resources: an experience from XtalPi
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Sivakumar Sekharan, Lipeng Lai, et al.
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Michael Forsuelo, Charles McGill, Yanfei Guan, William Green
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Jacques Boitreaud, Carlos Oliver, Vincent Mallet, Jerome Waldispühl
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Benjamin Merget, B. Merget, C. Wiebe, A. Koch
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Jiang Guo, A.S. Ibanez-Lopez, Victor Quach, Regina Barzilay
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Juan C. Caicedo, Shantanu Singh, Alice Berger, Angela Brooks, Jesse Boehm, Anne E. Carpenter
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Tim Becker, Kevin Yang, Juan Caicedo, Shantanu Singh, Tommi Jaakkola, Regina Barzilay, Anne E. Carpenter
Authors
Liu Cao, Alexey Gurevich, Hosein Mohimani
LigandNet: A machine learning toolbox for predicting ligand activity towards therapeutically important proteins
Authors
Md Mahmudulla Hassan, Danielle Castaneda-Mogollon, Govinda KC, and Suman Sirimulla
Authors
Katherine J. Schultz, Sean M. Colby, Yasemin Yesiltepe, Jamie R. Nuñez, Monee Y. McGrady, Ryan R. Renslow
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Tim Becker, Kevin Yang, Juan Caicedo, Shantanu Singh, Regina Barzilay, Anne E. Carpenter
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Tianfan Fu, Cao Xiao, Jimeng Sun
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Yanfei Guan, Thomas Struble, Oscar Wu, Lagnajit Pattanaik, Connor Coley, William H. Green, Klavs F. Jensen
Authors
Allison Tam, Octavian Ganea, Gary Becigneul, Regina Barzilay
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Hanyu Gao, Jean Pauphilet, Thomas J. Struble, Connor W. Coley, William H. Green, Klavs F. Jensen
Authors
Kevin Yang, Kyle Swanson, Wengong Jin, Connor Coley, Philipp Eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian Kelley, Miriam Mathea, Andrew Palmer, Volker Settels, Tommi Jaakkola, Klavs Jensen, and Regina Barzilay
Authors
Jessica Xu, Thomas Struble, Yanfei Guan, Priscilla Liow, Joseph M. Dennis, Stephen L. Buchwald, and Klavs F. Jensen
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Dominique Beaini, Lu Zhu, Daniel Cohen, Sébastien Giguère
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Florence H. Vermeire, William H. Green
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Gary Bécigneul, Benson Chen, Octavian Ganea, Tommi Jaakkola, Regina Barzilay
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Kexin Huang, Cao Xiao, Lucas M. Glass, Jimeng Sun
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Tomohide Masuda, Matthew Ragoza, David Ryan Koes
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Xinhao Li, Denis Fourches
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Michael A. Skinnider, Leonard J. Foster
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Wengong Jin, Regina Barzilay, Tommi Jaakkola
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Thomas Whitehead, Ben Irwin, Julian Levell, Matthew Segall, Gareth Conduit
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Gabriele Scalia, Colin Grambow, Barbara Pernici, Drew Wicke, Vladimir Chupakhin, Hugo Ceulemans, William H. Green
Authors
Jonathan M. Stokes, Kevin Yang, Kyle Swanson, Wengong Jin, Andres Cubillos-Ruiz, Nina M. Donghia, Craig R. MacNair, Shawn French, Lindsey A. Carfrae, Zohar Bloom-Ackerman, Victoria M. Tran, Anush Chiappino-Pepe, Ahmed H. Badran, Ian W. Andrews, Emma J. Chory, George M. Church, Eric D. Brown, Tommi S. Jaakkola, Regina Barzilay, and James J. Collins
Application of Multi-Armed Bandit Problems to Ensemble FMO to Efficiently Propose Promising Idea Compounds
Authors
Kenichiro Takaba
Performance of Reaction Datasets in Machine Learning Approaches to Synthesis Planning and Use in Restricted Domains
Authors
Amol Thakkar, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum
Authors
Chang Liu, Hironao Yamada, Stephen Wu, Yokinori Koyama, Ryo Yoshida
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Sang Ok Song, Jae Hong Shin, Sanghyung Jin, Minkyu Ha, Jiho Yoo, Jinhan Kim
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Prudencio Tossou, Basile Dura
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Emmanuel Noutahi, Dominique Beani, Julien Horwood, Prudencio Tossou
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Anton V. Sinitskiy, Daniil V. Izmodenov, Iosif V. Leibin, Georgiy K. Ozerov, Dmitry S. Bezrukov, Vijay S. Pande
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Abraham Stern, Michelle Gill, Dave Magley, Ellen Du, Ryan Marson, Jonathan Moore, Bart Rijksen, Joey Storer, Sukrit Mukhopadhyay
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Michael E Fortunato, Connor W Coley, Brian C Barnes, Klavs F Jensen
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Natalie S. Eyke, William H. Green, Klavs F. Jensen
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Jiannan Liu, Hanyu Gao, Thomas Struble, Klavs F. Jensen
Nature Communications | Github
Authors
Tian Xie, Arthur France-Lanord, Yanming Wang, Yang Shao-Horn, Jeffrey Grossman
Generative Molecular Design for Lead Optimization: Demonstration by Discovery of Potent, Selective Aurora Kinase B Inhibitors with Favorable Candidate Quality Attributes
Authors
Andrew D Weber, Jason Z Deng, Kevin McLoughlin, Jeffrey Mast, Thomas Sweitzer, Juliet McComas, Margaret Tse, Derek Jones, Jonathan Allen, Stacie Calad-Thomson, Jim Brase, Tom Rush
Authors
Farhan Damani, Vishnu Sresht, Stephen Ra
Authors
Joseph Paggi, Ron Dror
Use of Full 3D Electronic Structure with a Convolutional Neural Network for Prediction of Molecular and Energetic Material Properties
Authors
Brian C. Barnes, Alex D. Casey, Betsy M. Rice, Steven F. Son
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Colin A. Grambow, Lagnajit Pattanaik, William H. Green
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John E. Herr, Kevin Koh, Kun Yao, John Parkhill
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F. Häse, R.J. Hickman, M. Aldeghi, E. Liles, L.M. Roch, J.E. Hein, A. Aspuru-Guzik
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Weike Sun, Kristen A. Severson, Richard D. Braatz
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Lagnajit Pattanaik, John Ingraham, Colin Grambow, Regina Barzilay, Tommi Jaakkola, Klavs Jensen, William Green
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John P. Santa Maria Jr., Eugen Lounkine, Jeremy Jenkins
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Nishanth Merwin, Dr. Victoria Catterson, Dr. Gabriel Musso
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Zhongliang Guo, Stephen Wu, Ryo Yoshida
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Hassan Kané, Mohamed Coulibali, Pelkins Ajanoh, Ali Abdalla
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Peter Morales, Rajmonda Caceres, Matt Walsh, Christina Zook, Catherine Van Praagh, Nicholas Guido, Todd Thorsen
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Lei Jia, Yax Sun, Alex Jacobitz, Vladimir Razinkov, Marissa Mock, Nic Angell, Peter Grandsard, BAT team
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Wenhao Gao, Connor Coley, Klavs Jensen
Authors
Simarjot Pabla, Tenzing Khendu, Cailin Joyce, Benjamin Duckless, Andrew Basinski, Matthew Hancock, Jeremy Waight, Mariana Manrique, Jennifer Buell, Alex Duncan, David Savitsky, Lukasz Swiech, Thomas Horn, John Castle
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Alpha Lee, Matthew Robinson, Aaron Morris
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Olaf Wiest, Nitesh Chawla, Abigail Doyle, Robert Paton, Richmond Sarpong, Matthew Sigman
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David Jian Yi Lee, Bingquan Shen, Hai Leong Chieu
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Istvan Szabo, Greg Makara, Gabor Pocze, Laszlo Kovacs, Anna Szekely
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Perman Jorayev, Danilo Russo, Paul Deutsch, Alexei Lapkin
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Vykintas Jauniškis, Ole Winther, Daniel R. Greve
Journal of Computer-Aided Molecular Design
Authors
Yuwei Yang
Authors
Martijn Oldenhof, Adam Arany, Yves Moreau, Jaak Simm
Authors
Aayush Gupta, Huan-Xiang Zhou
Accelerating lead optimization with active learning by exploiting MMPA based ADMET knowledge with regression forest potency models
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Alexander. G. Dossetter, Edward J. Griffen, Andrew G. Leach, Phillip de Sousa
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Gabriel Dreiman, Magda Bictash, Paul Fish, Lewis Griffin, Fredrik Svensson
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Cyndi He, Colin Lam, Kavindri Ranasinghe, Ed Sherer, Marion H. Emmert, Harry Chobanian
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Song Yang, Jonathan Tynan, Alan C. Cheng