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2002.03230
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Hierarchical Generation of Molecular Graphs using Structural Motifs
International Conference on Machine Learning (ICML), 2020
8 February 2020
Wengong Jin
Regina Barzilay
Tommi Jaakkola
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Papers citing
"Hierarchical Generation of Molecular Graphs using Structural Motifs"
50 / 174 papers shown
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394
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Transport-Coupled Bayesian Flows for Molecular Graph Generation
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Jiameng Chen
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Xiantao Cai
Wenbin Hu
Wenbin Hu
255
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11 Oct 2025
Augmenting generative models with biomedical knowledge graphs improves targeted drug discovery
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Jing Tang
Alvin Chan
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Hyeontae Song
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200
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30 Aug 2025
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Roshan Balaji
Quentin Fournier
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410
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Graph Diffusion that can Insert and Delete
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Marco Podda
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462
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Phenotypic Profile-Informed Generation of Drug-Like Molecules via Dual-Channel Variational Autoencoders
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Hui Liu
Shiye Tian
Xuejun Liu
166
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Dazhong Shen
Ying Sun
196
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Jinbo Bi
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Jie Zhang
Zheng Xie
Chang-rui Liu
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493
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Diffusion-Free Graph Generation with Next-Scale Prediction
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Steve Hong
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Charles Harris
Pietro Liò
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283
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Simple and Critical Iterative Denoising: A Recasting of Discrete Diffusion in Graph Generation
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471
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Backdoor Attacks on Discrete Graph Diffusion Models
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Samin Karim
Yuan Hong
Binghui Wang
DiffM
505
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Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation
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G. Subbaraj
Artem Cherkasov
Martin Ester
Emmanuel Bengio
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Yatao Bian
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Jia Li
315
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Gerrit Großmann
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234
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Pengxiang Hua
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Unified Guidance for Geometry-Conditioned Molecular Generation
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Sirine Ayadi
Leon Hetzel
Johanna Sommer
Fabian J. Theis
Stephan Günnemann
301
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Bayesian Flow Is All You Need to Sample Out-of-Distribution Chemical Spaces
Nianze Tao
Minori Abe
OOD
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824
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Generative Model for Synthesizing Ionizable Lipids: A Monte Carlo Tree Search Approach
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Yuxuan Ou
Austin Tripp
Morteza Rasoulianboroujeni
José Miguel Hernández-Lobato
255
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TreeFormer: Single-view Plant Skeleton Estimation via Tree-constrained Graph Generation
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Xinpeng Liu
Hiroaki Santo
Yosuke Toda
Fumio Okura
391
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Kairi Furui
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259
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Karsten Kreis
Srimukh Prasad Veccham
Meng Liu
Danny Reidenbach
Saee Paliwal
Arash Vahdat
Weili Nie
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345
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Equivariant Graph Attention Networks with Structural Motifs for Predicting Cell Line-Specific Synergistic Drug Combinations
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193
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Zhenxiao Cao
Zhangyang Gao
Lirong Wu
Siyuan Li
Yufei Huang
Jun Xia
Bozhen Hu
Stan Z. Li
332
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Yogesh Verma
André Freitas
Vikas Garg
291
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Equivariant Blurring Diffusion for Hierarchical Molecular Conformer Generation
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Yang Shen
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288
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198
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Molecular Graph Representation Learning via Structural Similarity Information
Chengyu Yao
Hong Huang
Hang Gao
Fengge Wu
Haiming Chen
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215
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MaskMol: Knowledge-guided Molecular Image Pre-Training Framework for Activity Cliffs
bioRxiv (bioRxiv), 2024
Zhixiang Cheng
Hongxin Xiang
Pengsen Ma
Li Zeng
Xin Jin
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Yang Deng
Bosheng Song
Xinxin Feng
Changhui Deng
Xiangxiang Zeng
263
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Lift Your Molecules: Molecular Graph Generation in Latent Euclidean Space
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Mohamed Amine Ketata
Nicholas Gao
Johanna Sommer
Tom Wollschlager
Stephan Günnemann
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335
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Expressivity and Generalization: Fragment-Biases for Molecular GNNs
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Niklas Kemper
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354
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Offline Multi-Objective Optimization
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Enhancing Generative Molecular Design via Uncertainty-guided Fine-tuning of Variational Autoencoders
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Sanket Jantre
Nathan M. Urban
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326
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Adapting Differential Molecular Representation with Hierarchical Prompts for Multi-label Property Prediction
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