Data-Efficient Graph Grammar Learning for Molecular Generation

International Conference on Learning Representations (ICLR), 2022

15 March 2022

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Papers citing "Data-Efficient Graph Grammar Learning for Molecular Generation"

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Title
FRAGMENTA: End-to-end Fragmentation-based Generative Model with Agentic Tuning for Drug Lead Optimization Yuto Suzuki Paul Awolade Daniel V. LaBarbera Farnoush Banaei-Kashani MedIm VLM 268 0 0 25 Nov 2025
Symbolic Neural Generation with Applications to Lead Discovery in Drug Design A. Srinivasan A. Baskar T. Dash Michael Bain Sanjay Kumar Dey Mainak Banerjee NAI 70 0 0 27 Oct 2025
Constrained Adaptive Rejection Sampling Paweł Parys Sairam Vaidya Taylor Berg-Kirkpatrick Loris Dántoni 64 1 0 02 Oct 2025
How to Make Large Language Models Generate 100% Valid Molecules? Wen Tao Jing Tang Alvin Chan Bryan Hooi Baolong Bi Nanyun Peng Yuansheng Liu Yiwei Wang 60 1 0 27 Sep 2025
Directed Graph Grammars for Sequence-based Learning Michael Sun Orion Foo Gang Liu Wojciech Matusik Jie Chen GNN AI4CE 127 0 0 29 May 2025
Data-Efficient Molecular Generation with Hierarchical Textual InversionInternational Conference on Machine Learning (ICML), 2024 Seojin Kim Jaehyun Nam Sihyun Yu Younghoon Shin Jinwoo Shin 310 5 0 05 May 2024
A hypergraph model shows the carbon reduction potential of effective space use in housingNature Communications (Nat. Commun.), 2024 R. Weber Caitlin Mueller Christoph Reinhart AI4CE 126 12 0 02 May 2024
Activity Grammars for Temporal Action Segmentation Dayoung Gong Joonseok Lee Deunsol Jung Suha Kwak Minsu Cho 171 10 0 07 Dec 2023
A Simple and Scalable Representation for Graph GenerationInternational Conference on Learning Representations (ICLR), 2023 Yunhui Jang Seul Lee SungSoo Ahn 170 10 0 04 Dec 2023
Beam Enumeration: Probabilistic Explainability For Sample Efficient Self-conditioned Molecular DesignInternational Conference on Learning Representations (ICLR), 2023 Jeff Guo P. Schwaller 189 8 0 25 Sep 2023
DISeR: Designing Imaging Systems with Reinforcement LearningIEEE International Conference on Computer Vision (ICCV), 2023 Tzofi Klinghoffer Kushagra Tiwary Nikhil Behari Bhavya Agrawalla Ramesh Raskar 3DV 136 6 0 25 Sep 2023
Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property PredictionInternational Conference on Machine Learning (ICML), 2023 Minghao Guo Veronika Thost Samuel W Song A. Balachandran Payel Das Jie Chen Wojciech Matusik AI4CE 197 0 0 04 Sep 2023
DiffDTM: A conditional structure-free framework for bioactive molecules generation targeted for dual proteins Lei Huang Zheng Yuan Huihui Yan Rong Sheng Linjing Liu ... Nanjun Chen Fei Huang Songfang Huang Ka-Chun Wong Yaoyun Zhang 103 1 0 24 Jun 2023
Grammar Prompting for Domain-Specific Language Generation with Large Language ModelsNeural Information Processing Systems (NeurIPS), 2023 Bailin Wang Zi Wang Xuezhi Wang Yuan Cao Rif A. Saurous Yoon Kim ReLM LRM 274 84 0 30 May 2023
Earning Extra Performance from Restrictive FeedbacksIEEE Transactions on Pattern Analysis and Machine Intelligence (TPAMI), 2023 Jing Li Yuangang Pan Yueming Lyu Yinghua Yao Yulei Sui Ivor W. Tsang 118 3 0 28 Apr 2023
Dynamic Vertex Replacement Grammars Daniel Gonzalez Cedre Justus Hibshman Timothy La Fond Grant M. Boquet Tim Weninger 169 0 0 21 Mar 2023
Deep Learning Methods for Small Molecule Drug Discovery: A SurveyIEEE Transactions on Artificial Intelligence (IEEE TAI), 2023 Wenhao Hu Yingying Liu Xuanyu Chen Wenhao Chai Hangyue Chen Hongwei Wang Gaoang Wang 232 17 0 01 Mar 2023
De Novo Molecular Generation via Connection-aware Motif MiningInternational Conference on Learning Representations (ICLR), 2023 Zijie Geng Shufang Xie Ziheng Lu Lijun Wu Tao Qin Jie Wang Yongdong Zhang Feng Wu Tie-Yan Liu 242 42 0 02 Feb 2023
Random Copolymer inverse design system orienting on Accurate discovering of Antimicrobial peptide-mimetic copolymers Tianyu Wu Yang Tang 141 0 0 30 Nov 2022
Group SELFIES: A Robust Fragment-Based Molecular String RepresentationDigital Discovery (DD), 2022 Austin H. Cheng Andy Cai Santiago Miret Gustavo Malkomes Mariano Phielipp Alán Aspuru-Guzik 188 38 0 23 Nov 2022
Photonic Quantum Computing For Polymer Classification A. Stoyanova Taha Hammadia Arno Ricou Bogdan Penkovsky 144 1 0 22 Nov 2022
Neurosymbolic Programming for Science Jennifer J. Sun Megan Tjandrasuwita Atharva Sehgal Armando Solar-Lezama Swarat Chaudhuri Yisong Yue Omar Costilla-Reyes NAI 230 13 0 10 Oct 2022
Molecule Generation for Drug Design: a Graph Learning PerspectiveFundamental Research (FR), 2022 Nianzu Yang Huaijin Wu Xiaoyong Pan Ye Yuan Junchi Yan 300 29 0 18 Feb 2022