Grammar Variational Autoencoder

6 March 2017

Matt J. Kusner

Brooks Paige

José Miguel Hernández-Lobato

BDL

DRL

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Papers citing "Grammar Variational Autoencoder"

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gLaSDI: Parametric Physics-informed Greedy Latent Space Dynamics Identification Xiaolong He Youngsoo Choi William D. Fries Jonathan Belof Jiun-Shyan Chen AI4CE 19 36 0 26 Apr 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 36 86 0 28 Mar 2022
Neural-Network-Directed Genetic Programmer for Discovery of Governing Equations S. Razavi E. Gamazon 16 5 0 15 Mar 2022
Multi-Objective Latent Space Optimization of Generative Molecular Design Models Naﬁz Abeer Nathan M. Urban Ryan Weil Francis J. Alexander Byung-Jun Yoon 23 15 0 01 Mar 2022
Interpretable Molecular Graph Generation via Monotonic Constraints Yuanqi Du Xiaojie Guo Amarda Shehu Liang Zhao 65 19 0 28 Feb 2022
Learning to Discover Medicines T. Nguyen Thin Nguyen T. Tran 34 1 0 14 Feb 2022
MGCVAE: Multi-objective Inverse Design via Molecular Graph Conditional Variational Autoencoder Myeong-Sung Lee K. Min 33 41 0 14 Feb 2022
Validating Causal Inference Methods Harsh Parikh Carlos Varjao Louise Xu E. T. Tchetgen CML 19 20 0 09 Feb 2022
Learning to Predict Graphs with Fused Gromov-Wasserstein Barycenters Luc Brogat-Motte Rémi Flamary Céline Brouard Juho Rousu Florence dÁlché-Buc 33 19 0 08 Feb 2022
Biases in In Silico Evaluation of Molecular Optimization Methods and Bias-Reduced Evaluation Methodology Hiroshi Kajino Kohei Miyaguchi Takayuki Osogami 59 1 0 28 Jan 2022
Local Latent Space Bayesian Optimization over Structured Inputs Natalie Maus Haydn Thomas Jones Juston Moore Matt J. Kusner John Bradshaw Jacob R. Gardner BDL 58 69 0 28 Jan 2022
Learning Conditional Invariance through Cycle Consistency M. Samarin V. Nesterov Mario Wieser Aleksander Wieczorek S. Parbhoo Volker Roth 39 3 0 25 Nov 2021
Scalable Variational Quantum Circuits for Autoencoder-based Drug Discovery Junde Li Swaroop Ghosh BDL DRL 23 11 0 15 Nov 2021
Directional Message Passing on Molecular Graphs via Synthetic Coordinates Johannes Klicpera Chandan Yeshwanth Stephan Günnemann 42 35 0 08 Nov 2021
Structure-aware generation of drug-like molecules Pavol Drotár Arian R. Jamasb Ben Day Cătălina Cangea Pietro Lio 34 17 0 07 Nov 2021
Reconstructing Nonlinear Dynamical Systems from Multi-Modal Time Series Daniel Kramer P. Bommer Carlo Tombolini G. Koppe Daniel Durstewitz BDL AI4TS AI4CE 25 19 0 04 Nov 2021
Symbolic Regression via Neural-Guided Genetic Programming Population Seeding T. Nathan Mundhenk Mikel Landajuela Ruben Glatt Claudio Santiago Daniel Faissol Brenden K. Petersen 38 85 0 29 Oct 2021
A machine learning approach for fighting the curse of dimensionality in global optimization J. Schumann Alejandro M. Aragón 23 2 0 28 Oct 2021
Neural Program Generation Modulo Static Analysis Rohan Mukherjee Yeming Wen Dipak Chaudhari Thomas W. Reps Swarat Chaudhuri C. Jermaine 32 24 0 26 Oct 2021
ATISS: Autoregressive Transformers for Indoor Scene Synthesis Despoina Paschalidou Amlan Kar Maria Shugrina Karsten Kreis Andreas Geiger Sanja Fidler 3DV ViT 33 148 0 07 Oct 2021
Simulated annealing for optimization of graphs and sequences Xianggen Liu Pengyong Li Fandong Meng Hao Zhou Huasong Zhong Jie Zhou Lili Mou Sen Song 49 19 0 01 Oct 2021
Temporal Clustering with External Memory Network for Disease Progression Modeling Zicong Zhang Changchang Yin Ping Zhang 54 1 0 29 Sep 2021
Contemporary Symbolic Regression Methods and their Relative Performance William La Cava Patryk Orzechowski Bogdan Burlacu Fabrício Olivetti de Francca M. Virgolin Ying Jin M. Kommenda J. Moore 56 249 0 29 Jul 2021
An Inverse QSAR Method Based on Linear Regression and Integer Programming Jianshen Zhu Naveed Ahmed Azam Kazuya Haraguchi Liang Zhao H. Nagamochi Tatsuya Akutsu 31 1 0 06 Jul 2021
Improving black-box optimization in VAE latent space using decoder uncertainty Pascal Notin José Miguel Hernández-Lobato Y. Gal 32 61 0 30 Jun 2021
Molecule Generation by Principal Subgraph Mining and Assembling Xiangzhe Kong Wenbing Huang Zhixing Tan Yang Liu GNN 21 45 0 29 Jun 2021
Neural Symbolic Regression that Scales Luca Biggio Tommaso Bendinelli Alexander Neitz Aurelien Lucchi Giambattista Parascandolo 54 170 0 11 Jun 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 35 100 0 09 Jun 2021
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design AkshatKumar Nigam R. Pollice Alán Aspuru-Guzik 32 51 0 07 Jun 2021
Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design Ryan-Rhys Griffiths P. Schwaller Alpha A. Lee AI4CE 43 19 0 06 May 2021
Deep Learning for Bayesian Optimization of Scientific Problems with High-Dimensional Structure Samuel Kim Peter Y. Lu Charlotte Loh Jamie Smith Jasper Snoek M. Soljavcić BDL AI4CE 121 17 0 23 Apr 2021
ast2vec: Utilizing Recursive Neural Encodings of Python Programs Benjamin Paassen Jessica McBroom Bryn Jeffries I. Koprinska K. Yacef 21 9 0 22 Mar 2021
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Kexin Huang Tianfan Fu Wenhao Gao Yue Zhao Yusuf Roohani J. Leskovec Connor W. Coley Cao Xiao Jimeng Sun Marinka Zitnik OOD LM&MA 33 263 0 18 Feb 2021
Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19 Logan T. Ward Jenna A. Bilbrey Sutanay Choudhury Neeraj Kumar Ganesh Sivaraman GNN 27 3 0 09 Feb 2021
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 185 188 0 01 Feb 2021
Neural representation and generation for RNA secondary structures Zichao Yan William L. Hamilton Mathieu Blanchette 40 2 0 01 Feb 2021
Good practices for Bayesian Optimization of high dimensional structured spaces E. Siivola Javier I. González Andrei Paleyes Aki Vehtari 30 37 0 31 Dec 2020
Barking up the right tree: an approach to search over molecule synthesis DAGs John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 51 56 0 21 Dec 2020
Unsupervised Learning of Discourse Structures using a Tree Autoencoder Patrick Huber Giuseppe Carenini 32 4 0 17 Dec 2020
Molecular graph generation with Graph Neural Networks P. Bongini Monica Bianchini F. Scarselli GNN 28 136 0 14 Dec 2020
A Deep Generative Model for Molecule Optimization via One Fragment Modification Ziqi Chen Martin Renqiang Min Srinivasan Parthasarathy Xia Ning 21 62 0 08 Dec 2020
Controlled Molecule Generator for Optimizing Multiple Chemical Properties Bonggun Shin Sungsoo Park Jinyeong Bak Joyce C. Ho 33 14 0 26 Oct 2020
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction Seyone Chithrananda Gabriel Grand Bharath Ramsundar AI4CE 37 389 0 19 Oct 2020
Variational Capsule Encoder Harish RaviPrakash Syed Muhammad Anwar Ulas Bagci BDL DRL 18 2 0 18 Oct 2020
Generating 3D Molecular Structures Conditional on a Receptor Binding Site with Deep Generative Models Tomohide Masuda Matthew Ragoza D. Koes DiffM 37 52 0 16 Oct 2020
3DMolNet: A Generative Network for Molecular Structures V. Nesterov Mario Wieser Volker Roth AI4CE 173 33 0 08 Oct 2020
BOSS: Bayesian Optimization over String Spaces Henry B. Moss Daniel Beck Javier I. González David S. Leslie Paul Rayson 11 68 0 02 Oct 2020
Data Transfer Approaches to Improve Seq-to-Seq Retrosynthesis Katsuhiko Ishiguro K. Ujihara R. Sawada Hirotaka Akita Masaaki Kotera 27 6 0 02 Oct 2020
A Systematic Survey on Deep Generative Models for Graph Generation Xiaojie Guo Liang Zhao MedIm 44 147 0 13 Jul 2020
Guiding Deep Molecular Optimization with Genetic Exploration Sungsoo Ahn Junsup Kim Hankook Lee Jinwoo Shin 29 70 0 04 Jul 2020