MOLLM: Multi-Objective Large Language Model for Molecular Design -- Optimizing with Experts

18 February 2025

Papers citing "MOLLM: Multi-Objective Large Language Model for Molecular Design -- Optimizing with Experts"

35 / 35 papers shown

Title
A Survey of Large Language Models for Text-Guided Molecular Discovery: from Molecule Generation to Optimization Ziqing Wang Kexin Zhang Zihan Zhao Yibo Wen Abhishek Pandey Han Liu Kaize Ding 42 0 0 22 May 2025
Genetic-guided GFlowNets for Sample Efficient Molecular Optimization Hyeon-Seob Kim Minsu Kim Sanghyeok Choi Jinkyoo Park 58 3 0 31 Dec 2024
Large Language Model Aided Multi-objective Evolutionary Algorithm: a Low-cost Adaptive Approach Wen Liu Long Chen Zhenzhou Tang 48 3 0 03 Oct 2024
Many-Shot In-Context Learning for Molecular Inverse Design Saeed Moayedpour Alejandro Corrochano-Navarro F. Sahneh Shahriar Noroozizadeh Alexander Koetter ... Hans Matter Christoph Grebner Gerhard Hessler Ziv Bar-Joseph Sven Jager BDL 45 4 0 26 Jul 2024
LICO: Large Language Models for In-Context Molecular Optimization Tung Nguyen Aditya Grover 57 9 0 27 Jun 2024
Efficient Evolutionary Search Over Chemical Space with Large Language Models Haorui Wang Marta Skreta C. Ser Wenhao Gao Lingkai Kong ... Yanqiao Zhu Yuanqi Du Alán Aspuru-Guzik Kirill Neklyudov Chao Zhang 66 17 0 23 Jun 2024
Large Language Model-Aided Evolutionary Search for Constrained Multiobjective Optimization Zeyi Wang Songbai Liu Jianyong Chen Kay Chen Tan 48 11 0 09 May 2024
Exploring the True Potential: Evaluating the Black-box Optimization Capability of Large Language Models Beichen Huang Xingyu Wu Yu Zhou Jibin Wu Liang Feng Ran Cheng Kay Chen Tan 63 14 0 09 Apr 2024
Large Language Model-Based Evolutionary Optimizer: Reasoning with elitism Shuvayan Brahmachary Subodh M. Joshi Aniruddha Panda K. Koneripalli A. Sagotra Harshil Patel Ankush Sharma Ameya Dilip Jagtap Kaushic Kalyanaraman LRM 68 21 0 04 Mar 2024
Evolutionary Computation in the Era of Large Language Model: Survey and Roadmap Xingyu Wu Sheng-hao Wu Jibin Wu Liang Feng Kay Chen Tan ELM 63 64 0 18 Jan 2024
Evolution of Heuristics: Towards Efficient Automatic Algorithm Design Using Large Language Model Fei Liu Xialiang Tong Mingxuan Yuan Xi Lin Fu Luo Zhenkun Wang Zhichao Lu Qingfu Zhang VLM 65 67 0 04 Jan 2024
Algorithm Evolution Using Large Language Model Fei Liu Xialiang Tong Mingxuan Yuan Qingfu Zhang 40 40 0 26 Nov 2023
The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4 Microsoft Research AI4Science Microsoft Quantum LM&MA ELM 17 109 0 13 Nov 2023
Large Language Models as Evolutionary Optimizers Shengcai Liu Caishun Chen Xinghua Qu Jiaheng Zhang Yew-Soon Ong 40 101 0 29 Oct 2023
Large Language Models as Optimizers Chengrun Yang Xuezhi Wang Yifeng Lu Hanxiao Liu Quoc V. Le Denny Zhou Xinyun Chen ODL 50 385 0 07 Sep 2023
Large Language Models Michael R Douglas LLMAG LM&MA 77 598 0 11 Jul 2023
Empowering Molecule Discovery for Molecule-Caption Translation with Large Language Models: A ChatGPT Perspective Jiatong Li Yunqing Liu Wenqi Fan Xiao Wei Hui Liu Jiliang Tang Qing Li 31 89 0 11 Jun 2023
ChemCrow: Augmenting large-language models with chemistry tools Andres M Bran Sam Cox Oliver Schilter Carlo Baldassari Andrew D. White P. Schwaller LLMAG 67 372 0 11 Apr 2023
Domain-Agnostic Molecular Generation with Chemical Feedback Yin Fang Ningyu Zhang Zhuo Chen Lingbing Guo Xiaohui Fan Huajun Chen 55 13 0 26 Jan 2023
Reinforced Genetic Algorithm for Structure-based Drug Design Tianfan Fu Wenhao Gao Connor W. Coley Jimeng Sun 53 53 0 28 Nov 2022
ReAct: Synergizing Reasoning and Acting in Language Models Shunyu Yao Jeffrey Zhao Dian Yu Nan Du Izhak Shafran Karthik Narasimhan Yuan Cao LLMAG ReLM LRM 309 2,709 0 06 Oct 2022
Exploring Chemical Space with Score-based Out-of-distribution Generation Seul Lee Jaehyeong Jo Sung Ju Hwang OODD 57 78 0 06 Jun 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 80 89 0 28 Mar 2022
Multi-Objective Latent Space Optimization of Generative Molecular Design Models Naﬁz Abeer Nathan M. Urban Ryan Weil Francis J. Alexander Byung-Jun Yoon 35 16 0 01 Mar 2022
Differentiable Scaffolding Tree for Molecular Optimization Tianfan Fu Wenhao Gao Cao Xiao Jacob Yasonik Connor W. Coley Jimeng Sun 51 78 0 22 Sep 2021
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery Yutong Xie Chence Shi Hao Zhou Yuwei Yang Weinan Zhang Yong Yu Lei Li 53 142 0 18 Mar 2021
Language Models are Few-Shot Learners Tom B. Brown Benjamin Mann Nick Ryder Melanie Subbiah Jared Kaplan ... Christopher Berner Sam McCandlish Alec Radford Ilya Sutskever Dario Amodei BDL 248 40,957 0 28 May 2020
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space AkshatKumar Nigam Pascal Friederich Mario Krenn Alán Aspuru-Guzik AI4CE 29 131 0 25 Sep 2019
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization Wengong Jin Kevin Kaichuang Yang Regina Barzilay Tommi Jaakkola 56 226 0 03 Dec 2018
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 68 698 0 22 Nov 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 279 1,350 0 12 Feb 2018
ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? Mostapha Benhenda GAN 38 102 0 28 Aug 2017
Attention Is All You Need Ashish Vaswani Noam M. Shazeer Niki Parmar Jakob Uszkoreit Llion Jones Aidan Gomez Lukasz Kaiser Illia Polosukhin 3DV 171 129,831 0 12 Jun 2017
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke Ola Engkvist Hongming Chen BDL 68 1,003 0 25 Apr 2017
Automatic chemical design using a data-driven continuous representation of molecules Rafael Gómez-Bombarelli Jennifer N. Wei David Duvenaud José Miguel Hernández-Lobato Benjamín Sánchez-Lengeling Dennis Sheberla J. Aguilera-Iparraguirre Timothy D. Hirzel Ryan P. Adams Alán Aspuru-Guzik 3DV 95 2,911 0 07 Oct 2016