LIMO: Latent Inceptionism for Targeted Molecule Generation

17 June 2022

Papers citing "LIMO: Latent Inceptionism for Targeted Molecule Generation"

34 / 34 papers shown

Title
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation Mohit Pandey G. Subbaraj Artem Cherkasov Martin Ester Emmanuel Bengio AI4CE 66 1 0 08 Mar 2025
NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation Zhiyuan Liu Yanchen Luo Han Huang Enzhi Zhang Sihang Li Junfeng Fang Yaorui Shi X. Wang Kenji Kawaguchi Tat-Seng Chua 100 3 0 18 Feb 2025
Conditional Latent Space Molecular Scaffold Optimization for Accelerated Molecular Design O. Boyar Hiroyuki Hanada I. Takeuchi BDL 33 0 0 03 Nov 2024
Diffusion Twigs with Loop Guidance for Conditional Graph Generation Giangiacomo Mercatali Yogesh Verma André Freitas Vikas K. Garg 24 3 0 31 Oct 2024
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning Peter Eckmann D. Wu G. Heinzelmann Michael K. Gilson Rose Yu AI4CE 40 0 0 15 Oct 2024
A Large Encoder-Decoder Family of Foundation Models For Chemical Language Eduardo Soares Victor Shirasuna E. V. Brazil Renato F. G. Cerqueira Dmitry Zubarev Kristin Schmidt AI4CE 19 7 0 24 Jul 2024
Learning Physics for Unveiling Hidden Earthquake Ground Motions via Conditional Generative Modeling Pu Ren R. Nakata Maxime Lacour Ilan Naiman Nori Nakata ... Osman Asif Malik Dmitriy Morozov Omri Azencot N. Benjamin Erichson Michael W. Mahoney AI4CE 30 8 0 21 Jul 2024
Leveraging Latent Evolutionary Optimization for Targeted Molecule Generation Siddartha Reddy N Sai Prakash MV V. Varun Vishal Vaddina Saisubramaniam Gopalakrishnan 51 0 0 02 Jul 2024
Diffusion-BBO: Diffusion-Based Inverse Modeling for Online Black-Box Optimization D. Wu Nikki Lijing Kuang Ruijia Niu Yi-An Ma Rose Yu 40 0 0 30 Jun 2024
Active learning for affinity prediction of antibodies Alexandra Gessner Sebastian W. Ober Owen Vickery Dino Oglic Talip Uçar AI4CE 24 4 0 11 Jun 2024
Using GNN property predictors as molecule generators Felix Therrien Edward H. Sargent Oleksandr Voznyy 32 1 0 05 Jun 2024
TAGMol: Target-Aware Gradient-guided Molecule Generation Vineeth Dorna Subhalingam D Keshav Kolluru Shreshth Tuli Mrityunjay Singh Saurabh Singal N. M. A. Krishnan Sayan Ranu 30 2 0 03 Jun 2024
Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation Jeff Guo Philippe Schwaller Mamba 47 7 0 27 May 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 31 5 0 04 Apr 2024
Diffusion Models as Constrained Samplers for Optimization with Unknown Constraints Lingkai Kong Yuanqi Du Wenhao Mu Kirill Neklyudov Valentin De Bortol ... D. Wu Aaron Ferber Yi-An Ma Carla P. Gomes Chao Zhang 27 10 0 28 Feb 2024
TrustMol: Trustworthy Inverse Molecular Design via Alignment with Molecular Dynamics Kevin Tirta Wijaya Navid Ansari Hans-Peter Seidel Vahid Babaei 19 0 0 26 Feb 2024
Graph Diffusion Policy Optimization Yijing Liu Chao Du Tianyu Pang Chongxuan Li Wei Chen Min-Bin Lin 27 7 0 26 Feb 2024
MFBind: a Multi-Fidelity Approach for Evaluating Drug Compounds in Practical Generative Modeling Peter Eckmann D. Wu G. Heinzelmann Michael K. Gilson Rose Yu AI4CE 34 4 0 16 Feb 2024
De novo Drug Design using Reinforcement Learning with Multiple GPT Agents Xiuyuan Hu Guoqing Liu Yang Zhao Hao Zhang 13 19 0 21 Dec 2023
Molecule Design by Latent Prompt Transformer Deqian Kong Yuhao Huang Jianwen Xie Ying Nian Wu 10 3 0 05 Oct 2023
Drug Discovery with Dynamic Goal-aware Fragments Seul Lee Seanie Lee Kenji Kawaguchi Sung Ju Hwang 15 5 0 02 Oct 2023
Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning Haoxiang Luo Gang Sun 32 2 0 02 Aug 2023
Molecule Design by Latent Space Energy-Based Modeling and Gradual Distribution Shifting Deqian Kong Bo Pang Tian Han Ying Nian Wu DiffM 30 7 0 09 Jun 2023
Automated patent extraction powers generative modeling in focused chemical spaces Akshay Subramanian Kevin P. Greenman Alexis Gervaix Tzuhsiung Yang Rafael Gómez-Bombarelli 33 6 0 14 Mar 2023
Recent advances in the Self-Referencing Embedding Strings (SELFIES) library Alston Lo R. Pollice AkshatKumar Nigam Andrew D. White Mario Krenn Alán Aspuru-Guzik 13 6 0 07 Feb 2023
Domain-Agnostic Molecular Generation with Chemical Feedback Yin Fang Ningyu Zhang Zhuo Chen Lingbing Guo Xiaohui Fan Huajun Chen 28 11 0 26 Jan 2023
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 41 20 0 12 Sep 2022
Exploring Chemical Space with Score-based Out-of-distribution Generation Seul Lee Jaehyeong Jo S. Hwang OODD 28 75 0 06 Jun 2022
A 3D Generative Model for Structure-Based Drug Design Shitong Luo Jiaqi Guan Jianzhu Ma Jian-wei Peng DiffM 65 178 0 20 Mar 2022
Knowledge-informed Molecular Learning: A Survey on Paradigm Transfer Yin Fang Zhuo Chen Xiaohui Fan Qiang Zhang 43 3 0 17 Feb 2022
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 171 187 0 01 Feb 2021
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 169 633 0 29 Nov 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 189 885 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 219 1,332 0 12 Feb 2018