SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery

12 November 2019

Papers citing "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery"

27 / 27 papers shown

Title
ChemDFM-X: Towards Large Multimodal Model for Chemistry Zihan Zhao B. Chen Jingpiao Li Lu Chen Liyang Wen ... Ziping Wan Yansi Li Zhongyang Dai Xin Chen Kai Yu AI4CE 45 3 0 03 Jan 2025
Beyond Sequence: Impact of Geometric Context for RNA Property Prediction Junjie Xu Artem Moskalev Tommaso Mansi Mangal Prakash Rui Liao AI4CE 26 1 0 15 Oct 2024
Repurformer: Transformers for Repurposing-Aware Molecule Generation Changhun Lee Gyumin Lee 47 0 0 16 Jul 2024
MolFusion: Multimodal Fusion Learning for Molecular Representations via Multi-granularity Views Muzhen Cai Sendong Zhao Haochun Wang Yanrui Du Zewen Qiang Bing Qin Ting Liu 29 0 0 26 Jun 2024
In-Context Learning for Few-Shot Molecular Property Prediction Christopher Fifty J. Leskovec Sebastian Thrun 36 5 0 13 Oct 2023
MHG-GNN: Combination of Molecular Hypergraph Grammar with Graph Neural Network Akihiro Kishimoto Hiroshi Kajino Masataka Hirose Junta Fuchiwaki Indra Priyadarsini Lisa Hamada Hajime Shinohara D. Nakano Seiji Takeda AI4CE 20 4 0 28 Sep 2023
3D-Mol: A Novel Contrastive Learning Framework for Molecular Property Prediction with 3D Information Taojie Kuang Yiming Ren Zhixiang Ren 23 7 0 28 Sep 2023
CTAGE: Curvature-Based Topology-Aware Graph Embedding for Learning Molecular Representations Yili Chen Zhengyu Li Zheng Wan Hui Yu Xian Wei 21 0 0 25 Jul 2023
Fractional Denoising for 3D Molecular Pre-training Shi Feng Yuyan Ni Yanyan Lan Zhiming Ma Wei-Ying Ma DiffM AI4CE 42 25 0 20 Jul 2023
Bayesian Optimization of Catalysis With In-Context Learning M. C. Ramos Shane S. Michtavy Marc D. Porosoff Andrew D. White BDL 44 30 0 11 Apr 2023
Activity Cliff Prediction: Dataset and Benchmark Ziqiao Zhang Bangyi Zhao Ailin Xie Yatao Bian Shuigeng Zhou 17 10 0 15 Feb 2023
Molecular Joint Representation Learning via Multi-modal Information Tianyu Wu Yang Tang Qiyu Sun Luolin Xiong 11 14 0 25 Nov 2022
Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks Ryien Hosseini F. Simini Austin R. Clyde A. Ramanathan 19 5 0 04 Nov 2022
Unified 2D and 3D Pre-Training of Molecular Representations Jinhua Zhu Yingce Xia Lijun Wu Shufang Xie Tao Qin Wen-gang Zhou Houqiang Li Tie-Yan Liu AI4CE 54 67 0 14 Jul 2022
A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing Benedikt Winter Clemens Winter J. Schilling A. Bardow 23 28 0 15 Jun 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 25 86 0 28 Mar 2022
Deep Molecular Representation Learning via Fusing Physical and Chemical Information Shuwen Yang Ziyao Li Guojie Song Lingsheng Cai AI4CE 35 28 0 28 Nov 2021
Relative Molecule Self-Attention Transformer Lukasz Maziarka Dawid Majchrowski Tomasz Danel Piotr Gaiñski Jacek Tabor Igor T. Podolak Pawel M. Morkisz Stanislaw Jastrzebski MedIm 32 34 0 12 Oct 2021
Molformer: Motif-based Transformer on 3D Heterogeneous Molecular Graphs Fang Wu Dragomir R. Radev Huabin Xing ViT 14 54 0 04 Oct 2021
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 30 286 0 26 Jul 2021
Learning Attributed Graph Representations with Communicative Message Passing Transformer Jianwen Chen Shuangjia Zheng Ying Song Jiahua Rao Yuedong Yang 22 46 0 19 Jul 2021
Predicting Chemical Properties using Self-Attention Multi-task Learning based on SMILES Representation Sangrak Lim Yong Oh Lee 12 17 0 19 Oct 2020
Data Transfer Approaches to Improve Seq-to-Seq Retrosynthesis Katsuhiko Ishiguro K. Ujihara R. Sawada Hirotaka Akita Masaaki Kotera 22 6 0 02 Oct 2020
Molecule Attention Transformer Lukasz Maziarka Tomasz Danel Slawomir Mucha Krzysztof Rataj Jacek Tabor Stanislaw Jastrzebski 11 167 0 19 Feb 2020
Machine learning and AI-based approaches for bioactive ligand discovery and GPCR-ligand recognition S. Raschka Benjamin Kaufman AI4CE 16 67 0 17 Jan 2020
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,337 0 12 Feb 2018
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 169 1,775 0 02 Mar 2017