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Poster spotlights
Emma Strubell · Garrett Goh · Masashi Tsubaki · Théophile Gaudin · Philippe Schwaller · Matthew Ragoza · Rafael Gomez-Bombarelli
Author Information
Emma Strubell (University of Massachusetts, Amherst)
Garrett Goh (PNNL)
Masashi Tsubaki (National Institute of Advanced Industrial Science and Technology (AIST))
Théophile Gaudin (IBM Research)
Philippe Schwaller (University of Cambridge / IBM Research)
Matthew Ragoza (University of Pittsburgh)
Rafael Gomez-Bombarelli (Massachusetts Institute of Technology)
More from the Same Authors
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2021 : Identification of Enzymatic Active Sites with Unsupervised Language Modelling »
Loïc Kwate Dassi · Matteo Manica · Daniel Probst · Philippe Schwaller · Yves Gaetan Nana Teukam · Teodoro Laino -
2021 : Human-in-the-loop for a Disconnection Aware Retrosynthesis »
Andrea Byekwaso · Philippe Schwaller · Alain C. Vaucher · Teodoro Laino -
2021 : Learning Discrete Neural Reaction Class to Improve Retrosynthesis Prediction »
Théophile Gaudin · Animesh Garg · Alan Aspuru-Guzik -
2021 : Crystal graph convolutional neural networks for per-site property prediction »
Jessica Karaguesian · Jaclyn Lunger · Rafael Gomez-Bombarelli -
2022 : Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations »
Xiang Fu · Zhenghao Wu · Wujie Wang · Tian Xie · Sinan Keten · Rafael Gomez-Bombarelli · Tommi Jaakkola -
2020 : Learning a Continuous Representation of 3D Molecular Structures with Deep Generative Models »
Matthew Ragoza · Tomohide Masuda · David Koes -
2020 : Contributed Talk - Generating 3D Molecular Structures Conditional on a Receptor Binding Site with Deep Generative Models »
Tomohide Masuda · Matthew Ragoza · David Koes -
2020 : Spotlight Talk: Data augmentation strategies to improve reaction yield predictions and estimate uncertainty - Philippe Schwaller, Alain Vaucher, Teodoro Laino and Jean-Louis Reymond »
Philippe Schwaller -
2020 Poster: On the equivalence of molecular graph convolution and molecular wave function with poor basis set »
Masashi Tsubaki · Teruyasu Mizoguchi -
2019 : Afternoon Coffee Break & Poster Session »
Heidi Komkov · Stanislav Fort · Zhaoyou Wang · Rose Yu · Ji Hwan Park · Samuel Schoenholz · Taoli Cheng · Ryan-Rhys Griffiths · Chase Shimmin · Surya Karthik Mukkavili · Philippe Schwaller · Christian Knoll · Yangzesheng Sun · Keiichi Kisamori · Gavin Graham · Gavin Portwood · Hsin-Yuan Huang · Paul Novello · Moritz Munchmeyer · Anna Jungbluth · Daniel Levine · Ibrahim Ayed · Steven Atkinson · Jan Hermann · Peter Grönquist · · Priyabrata Saha · Yannik Glaser · Lingge Li · Yutaro Iiyama · Rushil Anirudh · Maciej Koch-Janusz · Vikram Sundar · Francois Lanusse · Auralee Edelen · Jonas Köhler · Jacky H. T. Yip · jiadong guo · Xiangyang Ju · Adi Hanuka · Adrian Albert · Valentina Salvatelli · Mauro Verzetti · Javier Duarte · Eric Moreno · Emmanuel de Bézenac · Athanasios Vlontzos · Alok Singh · Thomas Klijnsma · Brad Neuberg · Paul Wright · Mustafa Mustafa · David Schmidt · Steven Farrell · Hao Sun -
2019 Workshop: Context and Compositionality in Biological and Artificial Neural Systems »
Javier Turek · Shailee Jain · Alexander Huth · Leila Wehbe · Emma Strubell · Alan Yuille · Tal Linzen · Christopher Honey · Kyunghyun Cho -
2018 : Contributed Work »
Thaer Moustafa Dieb · Aditya Balu · Amir H. Khasahmadi · Viraj Shah · Boris Knyazev · Payel Das · Garrett Goh · Georgy Derevyanko · Gianni De Fabritiis · Reiko Hagawa · John Ingraham · David Belanger · Jialin Song · Kim Nicoli · Miha Skalic · Michelle Wu · Niklas Gebauer · Peter Bjørn Jørgensen · Ryan-Rhys Griffiths · Shengchao Liu · Sheshera Mysore · Hai Leong Chieu · Philippe Schwaller · Bart Olsthoorn · Bianca-Cristina Cristescu · Wei-Cheng Tseng · Seongok Ryu · Iddo Drori · Kevin Yang · Soumya Sanyal · Zois Boukouvalas · Rishi Bedi · Arindam Paul · Sambuddha Ghosal · Daniil Bash · Clyde Fare · Zekun Ren · Ali Oskooei · Minn Xuan Wong · Paul Sinz · Théophile Gaudin · Wengong Jin · Paul Leu -
2018 Poster: Mean-field theory of graph neural networks in graph partitioning »
Tatsuro Kawamoto · Masashi Tsubaki · Tomoyuki Obuchi -
2017 : Poster session 1 »
Van-Doan Nguyen · Stephan Eismann · Haozhen Wu · Garrett Goh · Kristina Preuer · Thomas Unterthiner · Matthew Ragoza · Tien-Lam PHAM · Günter Klambauer · Andrea Rocchetto · Maxwell Hutchinson · Qian Yang · Rafael Gomez-Bombarelli · Sheshera Mysore · Brooke Husic · Ryan-Rhys Griffiths · Masashi Tsubaki · Emma Strubell · Philippe Schwaller · Théophile Gaudin · Michael Brenner · Li Li -
2015 Poster: Convolutional Networks on Graphs for Learning Molecular Fingerprints »
David Duvenaud · Dougal Maclaurin · Jorge Iparraguirre · Rafael Bombarell · Timothy Hirzel · Alan Aspuru-Guzik · Ryan Adams