Fréchet ChemNet Distance: A metric for generative models for molecules in drug discovery

26 March 2018

Papers citing "Fréchet ChemNet Distance: A metric for generative models for molecules in drug discovery"

42 / 42 papers shown

Title
HOG-Diff: Higher-Order Guided Diffusion for Graph Generation Yiming Huang Tolga Birdal DiffM 78 0 0 06 Feb 2025
Learning to generate feasible graphs using graph grammars Stefan Mautner Rolf Backofen Fabrizio Costa 43 0 0 10 Jan 2025
The Jungle of Generative Drug Discovery: Traps, Treasures, and Ways Out Rıza Özçelik F. Grisoni 48 0 0 24 Dec 2024
Bayesian Flow Is All You Need to Sample Out-of-Distribution Chemical Spaces Nianze Tao OOD OODD BDL 108 0 0 16 Dec 2024
Chemical Language Model Linker: blending text and molecules with modular adapters Yifan Deng Spencer S. Ericksen Anthony Gitter 30 1 0 26 Oct 2024
A Bayesian Flow Network Framework for Chemistry Tasks Nianze Tao Minori Abe BDL 34 2 0 28 Jul 2024
Any-Property-Conditional Molecule Generation with Self-Criticism using Spanning Trees Alexia Jolicoeur-Martineau A. Baratin Kisoo Kwon Boris Knyazev Yan Zhang 40 1 0 12 Jul 2024
Cometh: A continuous-time discrete-state graph diffusion model Antoine Siraudin Fragkiskos D. Malliaros Christopher Morris 41 3 0 10 Jun 2024
GP-MoLFormer: A Foundation Model For Molecular Generation Jerret Ross Brian M. Belgodere Samuel C. Hoffman Vijil Chenthamarakshan Youssef Mroueh Payel Das Payel Das 38 5 0 04 Apr 2024
Overcoming Order in Autoregressive Graph Generation Edo Cohen-Karlik Eyal Rozenberg Daniel Freedman 34 1 0 04 Feb 2024
PreDiff: Precipitation Nowcasting with Latent Diffusion Models Zhihan Gao Xingjian Shi Boran Han Hongya Wang Xiaoyong Jin Danielle C. Maddix Yi Zhu Mu Li Bernie Wang BDL DiffM 40 56 0 19 Jul 2023
MolXPT: Wrapping Molecules with Text for Generative Pre-training Zequn Liu Wei Zhang Yingce Xia Lijun Wu Shufang Xie Tao Qin M. Zhang Tie-Yan Liu 22 66 0 18 May 2023
Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation Han Huang Leilei Sun Bowen Du Weifeng Lv 45 40 0 01 Jan 2023
Hybrid Quantum Generative Adversarial Networks for Molecular Simulation and Drug Discovery Prateek Jain Srinjoy Ganguly GAN AI4CE 28 7 0 15 Dec 2022
Molecular Graph Generation by Decomposition and Reassembling Masatsugu Yamada M. Sugiyama 16 4 0 11 Dec 2022
Improving Molecule Properties Through 2-Stage VAE Chenghui Zhou Barnabás Póczós DRL 28 1 0 06 Dec 2022
BARTSmiles: Generative Masked Language Models for Molecular Representations Gayane Chilingaryan Hovhannes Tamoyan Ani Tevosyan N. Babayan L. Khondkaryan Karen Hambardzumyan Zaven Navoyan Hrant Khachatrian Armen Aghajanyan SSL 29 25 0 29 Nov 2022
NVDiff: Graph Generation through the Diffusion of Node Vectors Xiaohui Chen Yukun Li Aonan Zhang Liping Liu DiffM 17 21 0 19 Nov 2022
Fast Graph Generation via Spectral Diffusion Tianze Luo Zhanfeng Mo Sinno Jialin Pan DiffM 13 23 0 16 Nov 2022
CLEAR: Generative Counterfactual Explanations on Graphs Jing Ma Ruocheng Guo Saumitra Mishra Aidong Zhang Jundong Li CML OOD 35 53 0 16 Oct 2022
Modular Flows: Differential Molecular Generation Yogesh Verma Samuel Kaski Markus Heinonen Vikas K. Garg 29 14 0 12 Oct 2022
Probabilistic Generative Transformer Language models for Generative Design of Molecules Lai Wei Nihang Fu Yuqi Song Qian Wang Jianjun Hu AI4CE 33 11 0 20 Sep 2022
Exploiting Pretrained Biochemical Language Models for Targeted Drug Design Gökçe Uludogan Elif Özkirimli K. Ülgen N. Karalı Arzucan Özgür 17 15 0 02 Sep 2022
A biologically-inspired multi-modal evaluation of molecular generative machine learning E. Vinogradova Abay Artykbayev Alisher Amanatay Mukhamejan Karatayev Maxim Mametkulov ... K. Pats Rustam Zhumagambetov Ferdinand Molnár Vsevolod A. Peshkov S. Fazli ELM 20 0 0 20 Aug 2022
Exploring Chemical Space with Score-based Out-of-distribution Generation Seul Lee Jaehyeong Jo Sung Ju Hwang OODD 30 75 0 06 Jun 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 31 86 0 28 Mar 2022
Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations Jaehyeong Jo Seul Lee Sung Ju Hwang DiffM 22 210 0 05 Feb 2022
A molecular generative model with genetic algorithm and tree search for cancer samples Sejin Park Hyunju Lee 21 1 0 16 Dec 2021
Deep Molecular Representation Learning via Fusing Physical and Chemical Information Shuwen Yang Ziyao Li Guojie Song Lingsheng Cai AI4CE 38 28 0 28 Nov 2021
Molecular Graph Generation via Geometric Scattering Dhananjay Bhaskar Jackson D. Grady Michal Perlmutter Smita Krishnaswamy GNN 26 6 0 12 Oct 2021
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
Conditional Frechet Inception Distance Michael Soloveitchik Tzvi Diskin E. Morin A. Wiesel EGVM 32 33 0 21 Mar 2021
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Kexin Huang Tianfan Fu Wenhao Gao Yue Zhao Yusuf Roohani J. Leskovec Connor W. Coley Cao Xiao Jimeng Sun Marinka Zitnik OOD LM&MA 33 261 0 18 Feb 2021
Barking up the right tree: an approach to search over molecule synthesis DAGs John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 51 56 0 21 Dec 2020
Deep Learning and Knowledge-Based Methods for Computer Aided Molecular Design -- Toward a Unified Approach: State-of-the-Art and Future Directions Abdulelah S. Alshehri R. Gani Fengqi You AI4CE 30 83 0 18 May 2020
Large-scale ligand-based virtual screening for SARS-CoV-2 inhibitors using deep neural networks M. Hofmarcher Andreas Mayr Elisabeth Rumetshofer Peter Ruch Philipp Renz ... Philipp Seidl Andreu Vall Michael Widrich Sepp Hochreiter G. Klambauer 13 46 0 25 Mar 2020
Deterministic Decoding for Discrete Data in Variational Autoencoders Daniil Polykovskiy Dmitry Vetrov OffRL 21 8 0 04 Mar 2020
DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning Yibo Li Jianxing Hu Yanxing Wang Jielong Zhou L. Zhang Zhenming Liu 27 92 0 20 Aug 2019
Towards Accurate Generative Models of Video: A New Metric & Challenges Thomas Unterthiner Sjoerd van Steenkiste Karol Kurach Raphaël Marinier Marcin Michalski Sylvain Gelly EGVM VGen 27 682 0 03 Dec 2018
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models Daniil Polykovskiy Alexander Zhebrak Benjamín Sánchez-Lengeling Sergey Golovanov Oktai Tatanov ... Simon Johansson Hongming Chen Sergey I. Nikolenko Alán Aspuru-Guzik Alex Zhavoronkov ELM 194 633 0 29 Nov 2018
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