SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction

12 December 2023

Papers citing "SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction"

19 / 19 papers shown

Title
Multiparameter Persistent Homology for Molecular Property Prediction Andac Demir B. Kiziltan 37 1 0 17 Nov 2023
ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery Andac Demir Baris Coskunuzer I. Segovia-Dominguez Yuzhou Chen Yulia R. Gel B. Kiziltan 47 16 0 07 Nov 2022
GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles O. Ganea L. Pattanaik Connor W. Coley Regina Barzilay K. Jensen W. Green Tommi Jaakkola AI4CE 75 136 0 08 Jun 2021
GemNet: Universal Directional Graph Neural Networks for Molecules Johannes Klicpera Florian Becker Stephan Günnemann AI4CE 72 446 0 02 Jun 2021
Learning Gradient Fields for Molecular Conformation Generation Chence Shi Shitong Luo Minkai Xu Jian Tang DiffM AI4CE 68 214 0 09 May 2021
Learning Neural Generative Dynamics for Molecular Conformation Generation Minkai Xu Shitong Luo Yoshua Bengio Jian-wei Peng Jian Tang AI4CE 66 117 0 20 Feb 2021
Uncertainty in Gradient Boosting via Ensembles Aleksei Ustimenko Liudmila Prokhorenkova A. Malinin UQCV 49 95 0 18 Jun 2020
SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks F. Fuchs Daniel E. Worrall Volker Fischer Max Welling 3DPC 107 683 0 18 Jun 2020
On the Bottleneck of Graph Neural Networks and its Practical Implications Uri Alon Eran Yahav GNN 79 680 0 09 Jun 2020
Open Graph Benchmark: Datasets for Machine Learning on Graphs Weihua Hu Matthias Fey Marinka Zitnik Yuxiao Dong Hongyu Ren Bowen Liu Michele Catasta J. Leskovec 252 2,701 0 02 May 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs Wengong Jin Regina Barzilay Tommi Jaakkola 59 283 0 08 Feb 2020
Measuring and Relieving the Over-smoothing Problem for Graph Neural Networks from the Topological View Deli Chen Yankai Lin Wei Li Peng Li Jie Zhou Xu Sun 72 1,096 0 07 Sep 2019
Optuna: A Next-generation Hyperparameter Optimization Framework Takuya Akiba Shotaro Sano Toshihiko Yanase Takeru Ohta Masanori Koyama 417 5,714 0 25 Jul 2019
Analyzing Learned Molecular Representations for Property Prediction Kevin Kaichuang Yang Kyle Swanson Wengong Jin Connor W. Coley Philipp Eiden ... Andrew Palmer Volker Settels Tommi Jaakkola K. Jensen Regina Barzilay 89 1,305 0 02 Apr 2019
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 193 7,554 0 01 Oct 2018
Covariant Compositional Networks For Learning Graphs Risi Kondor H. Son Horace Pan Brandon M. Anderson Shubhendu Trivedi GNN 78 167 0 07 Jan 2018
Graph Attention Networks Petar Velickovic Guillem Cucurull Arantxa Casanova Adriana Romero Pietro Lio Yoshua Bengio GNN 384 19,991 0 30 Oct 2017
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions Kristof T. Schütt Pieter-Jan Kindermans Huziel Enoc Sauceda Felix Stefan Chmiela A. Tkatchenko K. Müller 127 1,069 0 26 Jun 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 170 3,337 0 30 Sep 2015