Molecular Generation with Recurrent Neural Networks (RNNs)

12 May 2017

Papers citing "Molecular Generation with Recurrent Neural Networks (RNNs)"

14 / 14 papers shown

Title
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks Xinyu Wang Jinbo Bi Minghu Song CLL 69 0 0 01 May 2025
GraphXForm: Graph transformer for computer-aided molecular design Jonathan Pirnay Jan G. Rittig Alexander B. Wolf Martin Grohe Jakob Burger Alexander Mitsos D. G. Grimm AI4CE 58 1 0 03 Nov 2024
Implementation of The Future of Drug Discovery: QuantumBased Machine Learning Simulation (QMLS) Yifan Zhou Yew Kee Wong Yan Liang Haichuan Qiu Yu Wu Bin He 21 5 0 14 Aug 2023
GraphGANFed: A Federated Generative Framework for Graph-Structured Molecules Towards Efficient Drug Discovery Daniel Manu Jingjing Yao Wuji Liu Xiang Sun FedML 35 6 0 11 Apr 2023
3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction Jiaqi Guan Wesley Wei Qian Xingang Peng Yufeng Su Jian-wei Peng Jianzhu Ma DiffM 34 162 0 06 Mar 2023
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES E. Bjerrum Christian Margreitter Thomas Blaschke Raquel Lopez-Rios de Castro 37 11 0 22 Oct 2022
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 34 287 0 26 Jul 2021
Molecule Generation by Principal Subgraph Mining and Assembling Xiangzhe Kong Wenbing Huang Zhixing Tan Yang Liu GNN 21 45 0 29 Jun 2021
Polygrammar: Grammar for Digital Polymer Representation and Generation Minghao Guo Wan Shou L. Makatura Timothy Erps Michael Foshey Wojciech Matusik 32 24 0 05 May 2021
Controlled Molecule Generator for Optimizing Multiple Chemical Properties Bonggun Shin Sungsoo Park Jinyeong Bak Joyce C. Ho 17 14 0 26 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
Graph Representation Learning via Graphical Mutual Information Maximization Zhen Peng Wenbing Huang Minnan Luo Q. Zheng Yu Rong Tingyang Xu Junzhou Huang SSL 47 566 0 04 Feb 2020
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 44 691 0 22 Nov 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 206 885 0 07 Jun 2018