Timezone: »

 
Poster
Evaluating Attribution for Graph Neural Networks
Benjamin Sanchez-Lengeling · Jennifer Wei · Brian Lee · Emily Reif · Peter Wang · Wesley Qian · Kevin McCloskey · Lucy Colwell · Alexander Wiltschko

Wed Dec 09 09:00 AM -- 11:00 AM (PST) @ Poster Session 3 #840

Interpretability of machine learning models is critical to scientific understanding, AI safety, as well as debugging. Attribution is one approach to interpretability, which highlights input dimensions that are influential to a neural network’s prediction. Evaluation of these methods is largely qualitative for image and text models, because acquiring ground truth attributions requires expensive and unreliable human judgment. Attribution has been little studied for graph neural networks (GNNs), a model class of growing importance that makes predictions on arbitrarily-sized graphs. In this work we adapt commonly-used attribution methods for GNNs and quantitatively evaluate them using computable ground-truths that are objective and challenging to learn. We make concrete recommendations for which attribution methods to use, and provide the data and code for our benchmarking suite. Rigorous and open source benchmarking of attribution methods in graphs could enable new methods development and broader use of attribution in real-world ML tasks.

Author Information

Benjamin Sanchez-Lengeling (Google Research)
Jennifer Wei (Google Research)
Brian Lee (Google Inc.)
Emily Reif (Google)
Peter Wang (Columbia University)
Wesley Qian (University of Illinois at Urbana-Champaign)
Kevin McCloskey (Google)
Lucy Colwell (Google)
Alexander Wiltschko (Google Brain)

More from the Same Authors

  • 2022 : Predicting conformational landscapes of known and putative fold-switching proteins using AlphaFold2 »
    Hannah Wayment-Steele · Sergey Ovchinnikov · Lucy Colwell · Dorothee Kern
  • 2022 : Tuned Quadratic Landscapes for Benchmarking Model-Guided Protein Design »
    Neil Thomas · Atish Agarwala · David Belanger · Yun Song · Lucy Colwell
  • 2022 : A deep learning and data archaeology approach for mosquito repellent discovery »
    Jennifer Wei · Marnix Vlot · Benjamin Sanchez-Lengeling · Brian Lee · Luuk Berning · Martijn Vos · Rob Henderson · Wesley Qian · D. Michael Ando · Kurt Groetsch · Richard Gerkin · Alexander Wiltschko · Koen Dechering
  • 2023 Workshop: AI for Accelerated Materials Design (AI4Mat-2023) »
    Santiago Miret · Benjamin Sanchez-Lengeling · Jennifer Wei · Vineeth Venugopal · Marta Skreta · N M Anoop Krishnan
  • 2022 : Predicting conformational landscapes of known and putative fold-switching proteins using AlphaFold2 »
    Hannah Wayment-Steele · Sergey Ovchinnikov · Lucy Colwell · Dorothee Kern
  • 2022 Workshop: AI for Accelerated Materials Design (AI4Mat) »
    Santiago Miret · Marta Skreta · Zamyla Morgan-Chan · Benjamin Sanchez-Lengeling · Shyue Ping Ong · Alan Aspuru-Guzik
  • 2020 : Invited Talk: Benjamin Sanchez-Lengeling - Evaluating Attribution of Molecules with Graph Neural Networks »
    Benjamin Sanchez-Lengeling
  • 2020 Workshop: Machine Learning for Molecules »
    José Miguel Hernández-Lobato · Matt Kusner · Brooks Paige · Marwin Segler · Jennifer Wei
  • 2019 : Poster Session »
    Pravish Sainath · Mohamed Akrout · Charles Delahunt · Nathan Kutz · Guangyu Robert Yang · Joseph Marino · L F Abbott · Nicolas Vecoven · Damien Ernst · andrew warrington · Michael Kagan · Kyunghyun Cho · Kameron Harris · Leopold Grinberg · John J. Hopfield · Dmitry Krotov · Taliah Muhammad · Erick Cobos · Edgar Walker · Jacob Reimer · Andreas Tolias · Alexander Ecker · Janaki Sheth · Yu Zhang · Maciej Wołczyk · Jacek Tabor · Szymon Maszke · Roman Pogodin · Dane Corneil · Wulfram Gerstner · Baihan Lin · Guillermo Cecchi · Jenna M Reinen · Irina Rish · Guillaume Bellec · Darjan Salaj · Anand Subramoney · Wolfgang Maass · Yueqi Wang · Ari Pakman · Jin Hyung Lee · Liam Paninski · Bryan Tripp · Colin Graber · Alex Schwing · Luke Prince · Gabriel Ocker · Michael Buice · Benjamin Lansdell · Konrad Kording · Jack Lindsey · Terrence Sejnowski · Matthew Farrell · Eric Shea-Brown · Nicolas Farrugia · Victor Nepveu · Jiwoong Im · Kristin Branson · Brian Hu · Ramakrishnan Iyer · Stefan Mihalas · Sneha Aenugu · Hananel Hazan · Sihui Dai · Tan Nguyen · Doris Tsao · Richard Baraniuk · Anima Anandkumar · Hidenori Tanaka · Aran Nayebi · Stephen Baccus · Surya Ganguli · Dean Pospisil · Eilif Muller · Jeffrey S Cheng · Gaël Varoquaux · Kamalaker Dadi · Dimitrios C Gklezakos · Rajesh PN Rao · Anand Louis · Christos Papadimitriou · Santosh Vempala · Naganand Yadati · Daniel Zdeblick · Daniela M Witten · Nicholas Roberts · Vinay Prabhu · Pierre Bellec · Poornima Ramesh · Jakob H Macke · Santiago Cadena · Guillaume Bellec · Franz Scherr · Owen Marschall · Robert Kim · Hannes Rapp · Marcio Fonseca · Oliver Armitage · Jiwoong Im · Thomas Hardcastle · Abhishek Sharma · Wyeth Bair · Adrian Valente · Shane Shang · Merav Stern · Rutuja Patil · Peter Wang · Sruthi Gorantla · Peter Stratton · Tristan Edwards · Jialin Lu · Martin Ester · Yurii Vlasov · Siavash Golkar
  • 2019 : Morning Coffee Break & Poster Session »
    Eric Metodiev · Keming Zhang · Markus Stoye · Randy Churchill · Soumalya Sarkar · Miles Cranmer · Johann Brehmer · Danilo Jimenez Rezende · Peter Harrington · AkshatKumar Nigam · Nils Thuerey · Lukasz Maziarka · Alvaro Sanchez Gonzalez · Atakan Okan · James Ritchie · N. Benjamin Erichson · Harvey Cheng · Peihong Jiang · Seong Ho Pahng · Samson Koelle · Sami Khairy · Adrian Pol · Rushil Anirudh · Jannis Born · Benjamin Sanchez-Lengeling · Brian Timar · Rhys Goodall · Tamás Kriváchy · Lu Lu · Thomas Adler · Nathaniel Trask · Noëlie Cherrier · Tomohiko Konno · Muhammad Kasim · Tobias Golling · Zaccary Alperstein · Andrei Ustyuzhanin · James Stokes · Anna Golubeva · Ian Char · Ksenia Korovina · Youngwoo Cho · Chanchal Chatterjee · Tom Westerhout · Gorka Muñoz-Gil · Juan Zamudio-Fernandez · Jennifer Wei · Brian Lee · Johannes Kofler · Bruce Power · Nikita Kazeev · Andrey Ustyuzhanin · Artem Maevskiy · Pascal Friederich · Arash Tavakoli · Willie Neiswanger · Bohdan Kulchytskyy · sindhu hari · Paul Leu · Paul Atzberger
  • 2019 Workshop: Program Transformations for ML »
    Pascal Lamblin · Atilim Gunes Baydin · Alexander Wiltschko · Bart van Merriënboer · Emily Fertig · Barak Pearlmutter · David Duvenaud · Laurent Hascoet
  • 2019 : Phenotype »
    Nir HaCohen · David Reshef · Matthew Johnson · Sam Morris · Aurel Nagy · Gokcen Eraslan · Meromit Singer · Eliezer Van Allen · Smita Krishnaswamy · Casey Greene · Scott Linderman · Alexander Wiltschko · Dylan Kotliar · James Zou · Brendan Bulik-Sullivan
  • 2019 : Molecules and Genomes »
    David Haussler · Djork-Arné Clevert · Michael Keiser · Alan Aspuru-Guzik · David Duvenaud · David Jones · Jennifer Wei · Alexander D'Amour
  • 2019 Workshop: Learning Meaningful Representations of Life »
    Elizabeth Wood · Yakir Reshef · Jonathan Bloom · Jasper Snoek · Barbara Engelhardt · Scott Linderman · Suchi Saria · Alexander Wiltschko · Casey Greene · Chang Liu · Kresten Lindorff-Larsen · Debora Marks
  • 2019 Poster: Visualizing and Measuring the Geometry of BERT »
    Emily Reif · Ann Yuan · Martin Wattenberg · Fernanda Viegas · Andy Coenen · Adam Pearce · Been Kim
  • 2018 : Invited Talk Session 3 »
    Alexandre Tkatchenko · Tommi Jaakkola · Jennifer Wei
  • 2018 Poster: Tangent: Automatic differentiation using source-code transformation for dynamically typed array programming »
    Bart van Merriënboer · Dan Moldovan · Alexander Wiltschko