JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design

7 June 2021

Papers citing "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"

28 / 28 papers shown

Title
Data Fusion of Deep Learned Molecular Embeddings for Property Prediction Robert Appleton Brian C Barnes Alejandro Strachan FedML AI4CE 32 0 0 09 Apr 2025
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities Ding Hu Pengxiang Hua Zhen Huang 77 0 0 09 Feb 2025
Genetic-guided GFlowNets for Sample Efficient Molecular Optimization Hyeon-Seob Kim Minsu Kim Sanghyeok Choi Jinkyoo Park 42 3 0 31 Dec 2024
Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models Jieyu Lu Zhangde Song Qiyuan Zhao Yuanqi Du Yirui Cao Haojun Jia Chenru Duan AI4CE 34 2 0 21 Oct 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 37 12 0 23 Jun 2024
Using GNN property predictors as molecule generators Felix Therrien Edward H. Sargent Oleksandr Voznyy 32 1 0 05 Jun 2024
Virtual Reality for Understanding Artificial-Intelligence-driven Scientific Discovery with an Application in Quantum Optics Philipp Schmidt Sören Arlt Carlos Ruiz-Gonzalez Xuemei Gu Carla Rodríguez Mario Krenn 18 1 0 20 Feb 2024
Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS Mohammad Ghazi Vakili Christoph Gorgulla AkshatKumar Nigam Dmitry Bezrukov Daniel Varoli ... Feng Ren Yudong Cao Igor Štagljar Alán Aspuru-Guzik Alex Zhavoronkov 21 6 0 13 Feb 2024
Docking-based generative approaches in the search for new drug candidates Tomasz Danel Jan Leski Sabina Podlewska Igor T. Podolak 19 22 0 22 Nov 2023
Searching for High-Value Molecules Using Reinforcement Learning and Transformers Raj Ghugare Santiago Miret Adriana Hugessen Mariano Phielipp Glen Berseth 11 16 0 04 Oct 2023
Augmented Memory: Capitalizing on Experience Replay to Accelerate De Novo Molecular Design Jeff Guo P. Schwaller 21 10 0 10 May 2023
Materials Informatics: An Algorithmic Design Rule B. Bishnoi 4 0 0 05 May 2023
Scaffold-Based Multi-Objective Drug Candidate Optimization Agustin Kruel Andrew D. McNaughton Neeraj Kumar 25 1 0 15 Dec 2022
Group SELFIES: A Robust Fragment-Based Molecular String Representation Austin H. Cheng Andy Cai Santiago Miret Gustavo Malkomes Mariano Phielipp Alán Aspuru-Guzik 19 27 0 23 Nov 2022
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery Jenna C. Fromer Connor W. Coley 19 66 0 13 Oct 2022
Improving Small Molecule Generation using Mutual Information Machine Daniel A. Reidenbach M. Livne Rajesh Ilango M. Gill Johnny Israeli 19 14 0 18 Aug 2022
Realistic mask generation for matter-wave lithography via machine learning J. Fiedler A. S. Palau Eivind Kristen Osestad P. Parviainen B. Holst OOD 8 0 0 15 Jul 2022
Uncertainty-Aware Mixed-Variable Machine Learning for Materials Design Hengrui Zhang WeiWayneChen Akshay Iyer D. Apley Wei-Neng Chen AI4CE 31 11 0 11 Jul 2022
SELFIES and the future of molecular string representations Mario Krenn Qianxiang Ai Senja Barthel Nessa Carson Angelo Frei ... Andrew Wang Andrew D. White A. Young Rose Yu A. Aspuru‐Guzik 22 146 0 31 Mar 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 23 86 0 28 Mar 2022
A molecular generative model with genetic algorithm and tree search for cancer samples Sejin Park Hyunju Lee 16 1 0 16 Dec 2021
Genetic Algorithm for Constrained Molecular Inverse Design Yurim Lee Gydam Choi Minsug Yoon Cheongwon Kim 22 1 0 07 Dec 2021
Fragment-based Sequential Translation for Molecular Optimization Benson Chen Xiang Fu Regina Barzilay Tommi Jaakkola 22 7 0 26 Oct 2021
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design Yi Zhang AI4CE 28 4 0 10 Oct 2021
Curiosity in exploring chemical space: Intrinsic rewards for deep molecular reinforcement learning Luca Thiede Mario Krenn AkshatKumar Nigam Alán Aspuru-Guzik 6 30 0 17 Dec 2020
We Should at Least Be Able to Design Molecules That Dock Well Tobiasz Ciepliński Tomasz Danel Sabina Podlewska Stanislaw Jastrzebski 19 29 0 20 Jun 2020
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