Molecular Graph Convolutions: Moving Beyond Fingerprints

2 March 2016

Papers citing "Molecular Graph Convolutions: Moving Beyond Fingerprints"

50 / 428 papers shown

Title
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks Xinyu Wang Jinbo Bi Minghu Song CLL 60 0 0 01 May 2025
GOLLuM: Gaussian Process Optimized LLMs -- Reframing LLM Finetuning through Bayesian Optimization Bojana Ranković P. Schwaller BDL 140 0 0 08 Apr 2025
NaFM: Pre-training a Foundation Model for Small-Molecule Natural Products Yuheng Ding Yusong Wang Bo Qiang Jie Yu Qi Li Yiran Zhou Zhenmin Liu 141 0 0 22 Mar 2025
A Generative Framework for Predictive Modeling of Multiple Chronic Conditions Using Graph Variational Autoencoder and Bandit-Optimized Graph Neural Network Julian Carvajal Rico A. Alaeddini Syed Hasib Akhter Faruqui S. Fisher-Hoch J. McCormick 63 0 0 13 Mar 2025
Curvature Corrected Nonnegative Manifold Data Factorization Joyce A. Chew Willem Diepeveen Deanna Needell 57 0 0 24 Feb 2025
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities Ding Hu Pengxiang Hua Zhen Huang 77 0 0 09 Feb 2025
A Hybrid Supervised and Self-Supervised Graph Neural Network for Edge-Centric Applications Eugenio Borzone Leandro Di Persia Matias Gerard SSL 70 0 0 21 Jan 2025
Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck Van Thuy Hoang O-Joun Lee AI4CE 80 1 0 20 Dec 2024
Globally Correlation-Aware Hard Negative Generation Wenjie Peng Hongxiang Huang Tianshui Chen Quhui Ke Gang Dai Shuangping Huang 64 2 0 20 Nov 2024
DiVR: incorporating context from diverse VR scenes for human trajectory prediction Franz Franco Gallo Hui-Yin Wu L. Sassatelli 21 2 0 13 Nov 2024
Contextual Representation Anchor Network to Alleviate Selection Bias in Few-Shot Drug Discovery Ruifeng Li Wei Liu Xiangxin Zhou Mingqian Li Qiang Zhang Hongyang Chen Xuemin Lin 34 0 0 28 Oct 2024
Congestion Forecast for Trains with Railroad-Graph-based Semi-Supervised Learning using Sparse Passenger Reports Soto Anno Kota Tsubouchi Masamichi Shimosaka AI4TS 9 0 0 23 Oct 2024
GraphCroc: Cross-Correlation Autoencoder for Graph Structural Reconstruction Shijin Duan Ruyi Ding Jiaxing He A. A. Ding Yunsi Fei Xiaolin Xu 29 0 0 04 Oct 2024
When Molecular GAN Meets Byte-Pair Encoding Huidong Tang Chen Li Yasuhiko Morimoto 22 0 0 29 Sep 2024
Dumpling GNN: Hybrid GNN Enables Better ADC Payload Activity Prediction Based on Chemical Structure Shengjie Xu Lingxi Xie 20 0 0 23 Sep 2024
Unlocking Potential Binders: Multimodal Pretraining DEL-Fusion for Denoising DNA-Encoded Libraries Chunbin Gu Mutian He Hanqun Cao Guangyong Chen Chang-Yu Hsieh Pheng Ann Heng AI4CE 20 2 0 07 Sep 2024
Reactzyme: A Benchmark for Enzyme-Reaction Prediction Chenqing Hua Bozitao Zhong Sitao Luan Liang Hong Guy Wolf Doina Precup Shuangjia Zheng 32 5 0 24 Aug 2024
4D Diffusion for Dynamic Protein Structure Prediction with Reference Guided Motion Alignment Kaihui Cheng Ce Liu Qingkun Su Jun Wang Liwei Zhang Yining Tang Yao Yao Siyu Zhu Yuan Qi DiffM 26 0 0 22 Aug 2024
LipidBERT: A Lipid Language Model Pre-trained on METiS de novo Lipid Library Tianhao Yu Cai Yao Zhuorui Sun Feng Shi Lin Zhang ... Xicheng Zhang Jiali Zou Wenshou Wang C. Lai Kai Wang 26 3 0 12 Aug 2024
Molecular Topological Profile (MOLTOP) -- Simple and Strong Baseline for Molecular Graph Classification Jakub Adamczyk Wojciech Czech 42 2 0 16 Jul 2024
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets Piotr Gaiñski Michał Koziarski Krzysztof Maziarz Marwin H. S. Segler Jacek Tabor Marek Śmieja 44 3 0 26 Jun 2024
Bayesian neural networks for predicting uncertainty in full-field material response G. Pasparakis Lori Graham-Brady Michael D. Shields AI4CE 37 4 0 21 Jun 2024
Efficient Sharpness-Aware Minimization for Molecular Graph Transformer Models Yili Wang Kaixiong Zhou Ninghao Liu Ying Wang Xin Wang 36 10 0 19 Jun 2024
Enhancing Size Generalization in Graph Neural Networks through Disentangled Representation Learning Zheng Huang Qihui Yang Dawei Zhou Yujun Yan AI4CE 28 2 0 07 Jun 2024
GATE: How to Keep Out Intrusive Neighbors Nimrah Mustafa R. Burkholz 30 0 0 01 Jun 2024
LOGIN: A Large Language Model Consulted Graph Neural Network Training Framework Yiran Qiao Xiang Ao Yang Liu Jiarong Xu Xiaoqian Sun Qing He 27 3 0 22 May 2024
Contrastive Dual-Interaction Graph Neural Network for Molecular Property Prediction Zexing Zhao Guangsi Shi Xiaopeng Wu Ruohua Ren Xiaojun Gao Fuyi Li 26 1 0 04 May 2024
4DBInfer: A 4D Benchmarking Toolbox for Graph-Centric Predictive Modeling on Relational DBs Minjie Wang Quan Gan David Wipf Zhenkun Cai Ning Li ... Chuan Lei Mu-Nan Zhang Weinan Zhang Christos Faloutsos Zheng-Wei Zhang 38 3 0 28 Apr 2024
Bounding the Expected Robustness of Graph Neural Networks Subject to Node Feature Attacks Yassine Abbahaddou Sofiane Ennadir J. Lutzeyer Michalis Vazirgiannis Henrik Bostrom AAML OOD 29 6 0 27 Apr 2024
SPGNN: Recognizing Salient Subgraph Patterns via Enhanced Graph Convolution and Pooling Zehao Dong Muhan Zhang Yixin Chen 43 0 0 21 Apr 2024
Transformers for molecular property prediction: Lessons learned from the past five years Afnan Sultan Jochen Sieg M. Mathea Andrea Volkamer AI4CE 29 10 0 05 Apr 2024
BloomGML: Graph Machine Learning through the Lens of Bilevel Optimization Amber Yijia Zheng Tong He Yixuan Qiu Minjie Wang David Wipf 31 2 0 07 Mar 2024
GNN-VPA: A Variance-Preserving Aggregation Strategy for Graph Neural Networks Lisa Schneckenreiter Richard Freinschlag Florian Sestak Johannes Brandstetter G. Klambauer Andreas Mayr 28 4 0 07 Mar 2024
Almost Surely Asymptotically Constant Graph Neural Networks Sam Adam-Day Michael Benedikt .Ismail .Ilkan Ceylan Ben Finkelshtein GNN 63 2 0 06 Mar 2024
A Backpack Full of Skills: Egocentric Video Understanding with Diverse Task Perspectives Simone Alberto Peirone Francesca Pistilli A. Alliegro Giuseppe Averta EgoV 27 4 0 05 Mar 2024
Teaching MLP More Graph Information: A Three-stage Multitask Knowledge Distillation Framework Junxian Li Bin Shi Erfei Cui Hua Wei Qinghua Zheng 41 0 0 02 Mar 2024
Graph Diffusion Policy Optimization Yijing Liu Chao Du Tianyu Pang Chongxuan Li Wei Chen Min-Bin Lin 27 7 0 26 Feb 2024
Pretraining Strategy for Neural Potentials Zehua Zhang Zijie Li A. Farimani AI4CE 42 0 0 24 Feb 2024
Overcoming Pitfalls in Graph Contrastive Learning Evaluation: Toward Comprehensive Benchmarks Qian Ma Hongliang Chi Hengrui Zhang Kay Liu Zhiwei Zhang Lu Cheng Suhang Wang Philip S. Yu Yao Ma 22 3 0 24 Feb 2024
A Simple and Yet Fairly Effective Defense for Graph Neural Networks Sofiane Ennadir Yassine Abbahaddou J. Lutzeyer Michalis Vazirgiannis Henrik Bostrom AAML 24 12 0 21 Feb 2024
Unveiling Molecular Moieties through Hierarchical Grad-CAM Graph Explainability Paolo Sortino Salvatore Contino Ugo Perricone Roberto Pirrone Roberto Pirrone 19 0 0 29 Jan 2024
Enhancing selectivity using Wasserstein distance based reweighing Pratik Worah OOD 48 0 0 21 Jan 2024
Molecular Property Prediction Based on Graph Structure Learning Bangyi Zhao Weixia Xu Jihong Guan Shuigeng Zhou 19 7 0 28 Dec 2023
Olfactory Label Prediction on Aroma-Chemical Pairs Laura Sisson Aryan Amit Barsainyan Mrityunjay Sharma Ritesh Kumar 11 0 0 26 Dec 2023
SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction Andac Demir Francis Prael B. Kiziltan 19 2 0 12 Dec 2023
Robust Graph Neural Network based on Graph Denoising Victor M. Tenorio Samuel Rey Antonio G. Marques AAML 29 1 0 11 Dec 2023
A Universal Framework for Accurate and Efficient Geometric Deep Learning of Molecular Systems Shuo-feng Zhang Yang Liu Lei Xie AI4CE GNN PINN 29 10 0 19 Nov 2023
Multiparameter Persistent Homology for Molecular Property Prediction Andac Demir B. Kiziltan 22 1 0 17 Nov 2023
Advancing Drug Discovery with Enhanced Chemical Understanding via Asymmetric Contrastive Multimodal Learning Hao Xu Yifei Wang Yunrui Li Pengyu Hong Pengyu Hong 19 3 0 11 Nov 2023
Graph Neural Networks with a Distribution of Parametrized Graphs See Hian Lee Feng Ji Kelin Xia Wee Peng Tay 39 0 0 25 Oct 2023