Exploring QSAR Models for Activity-Cliff Prediction

Exploring QSAR Models for Activity-Cliff Prediction

31 January 2023

Markus Dablander

Garrett M. Morris

ArXiv (abs)PDF HTML

Papers citing "Exploring QSAR Models for Activity-Cliff Prediction"

11 / 11 papers shown

Title
Molecular representation learning with language models and domain-relevant auxiliary tasks Benedek Fabian T. Edlich H. Gaspar Marwin H. S. Segler Joshua Meyers Marco Fiscato Mohamed Ahmed 70 128 0 26 Nov 2020
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction Seyone Chithrananda Gabriel Grand Bharath Ramsundar AI4CE 88 409 0 19 Oct 2020
Beyond Textual Data: Predicting Drug-Drug Interactions from Molecular Structure Images using Siamese Neural Networks Devendra Singh Dhami Siwen Yan Gautam Kunapuli David Page S. Natarajan MedIm GNN 39 2 0 14 Nov 2019
Optuna: A Next-generation Hyperparameter Optimization Framework Takuya Akiba Shotaro Sano Toshihiko Yanase Takeru Ohta Masanori Koyama 663 5,808 0 25 Jul 2019
Strategies for Pre-training Graph Neural Networks Weihua Hu Bowen Liu Joseph Gomes Marinka Zitnik Percy Liang Vijay S. Pande J. Leskovec SSL AI4CE 116 1,404 0 29 May 2019
Fast Graph Representation Learning with PyTorch Geometric Matthias Fey J. E. Lenssen 3DH GNN 3DPC 229 4,341 0 06 Mar 2019
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 243 7,653 0 01 Oct 2018
Graph Attention Networks Petar Velickovic Guillem Cucurull Arantxa Casanova Adriana Romero Pietro Lio Yoshua Bengio GNN 479 20,164 0 30 Oct 2017
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 593 7,455 0 04 Apr 2017
Convolutional Networks on Graphs for Learning Molecular Fingerprints David Duvenaud D. Maclaurin J. Aguilera-Iparraguirre Rafael Gómez-Bombarelli Timothy D. Hirzel Alán Aspuru-Guzik Ryan P. Adams GNN 223 3,352 0 30 Sep 2015
Batch Normalization: Accelerating Deep Network Training by Reducing Internal Covariate Shift Sergey Ioffe Christian Szegedy OOD 463 43,305 0 11 Feb 2015