`

Timezone: »

 
Poster
Constrained Graph Variational Autoencoders for Molecule Design
Qi Liu · Miltiadis Allamanis · Marc Brockschmidt · Alexander Gaunt

Thu Dec 06 02:00 PM -- 04:00 PM (PST) @ Room 517 AB #103

Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on applications in chemistry, we explore the task of learning to generate graphs that conform to a distribution observed in training data. We propose a variational autoencoder model in which both encoder and decoder are graph-structured. Our decoder assumes a sequential ordering of graph extension steps and we discuss and analyze design choices that mitigate the potential downsides of this linearization. Experiments compare our approach with a wide range of baselines on the molecule generation task and show that our method is successful at matching the statistics of the original dataset on semantically important metrics. Furthermore, we show that by using appropriate shaping of the latent space, our model allows us to design molecules that are (locally) optimal in desired properties.

Author Information

Qi Liu (Facebook AI Research)
Miltiadis Allamanis (Microsoft Research)
Marc Brockschmidt (Microsoft Research)
Alexander Gaunt (Microsoft Research)

More from the Same Authors

  • 2021 : FS-Mol: A Few-Shot Learning Dataset of Molecules »
    Megan Stanley · John Bronskill · Krzysztof Maziarz · Hubert Misztela · Jessica Lanini · Marwin Segler · Nadine Schneider · Marc Brockschmidt
  • 2021 : Accurate Imputation and Efficient Data Acquisitionwith Transformer-based VAEs »
    Sarah Lewis · Tatiana Matejovicova · Yingzhen Li · Angus Lamb · Yordan Zaykov · Miltiadis Allamanis · Cheng Zhang
  • 2021 : Accurate Imputation and Efficient Data Acquisitionwith Transformer-based VAEs »
    Sarah Lewis · Tatiana Matejovicova · Yingzhen Li · Angus Lamb · Yordan Zaykov · Miltiadis Allamanis · Cheng Zhang
  • 2021 Poster: Self-Supervised Bug Detection and Repair »
    Miltiadis Allamanis · Henry Jackson-Flux · Marc Brockschmidt
  • 2019 : Poster Session #1 »
    Adarsh Jamadandi · Sophia Sanborn · Huaxiu Yao · Chen Cai · Yu Chen · Jean-Marc Andreoli · Niklas Stoehr · Shih-Yang Su · Tony Duan · Fábio Ferreira · Davide Belli · Amit Boyarski · Ze Ye · Elahe Ghalebi · Arindam Sarkar · MAHMOUD KHADEMI · Evgeniy Faerman · Joey Bose · Jiaqi Ma · Lin Meng · Seyed Mehran Kazemi · Guangtao Wang · Tong Wu · Yuexin Wu · Chaitanya Joshi · Marc Brockschmidt · Daniele Zambon · Colin Graber · Rafaël Van Belle · Osman Asif Malik · Xavier Glorot · Mario Krenn · Chris Cameron · Binxuan Huang · George Stoica · Alexia Toumpa
  • 2019 Poster: Program Synthesis and Semantic Parsing with Learned Code Idioms »
    Richard Shin · Miltiadis Allamanis · Marc Brockschmidt · Oleksandr Polozov
  • 2019 Poster: Quaternion Knowledge Graph Embeddings »
    SHUAI ZHANG · Yi Tay · Lina Yao · Qi Liu
  • 2018 : Coffee Break 1 (Posters) »
    Ananya Kumar · Siyu Huang · Huazhe Xu · Michael Janner · Parth Chadha · Nils Thuerey · Peter Lu · Maria Bauza · Anthony Tompkins · Guanya Shi · Thomas Baumeister · André Ofner · Zhi-Qi Cheng · Yuping Luo · Deepika Bablani · Jeroen Vanbaar · Kartic Subr · Tatiana López-Guevara · Devesh Jha · Fabian Fuchs · Stefano Rosa · Alison Pouplin · Alex Ray · Qi Liu · Eric Crawford