Communities
Connect sessions
AI calendar
Organizations
Join Slack
Contact Sales
Search
Open menu
Home
Papers
2007.04897
Cited By
v1
v2
v3 (latest)
Guiding Deep Molecular Optimization with Genetic Exploration
4 July 2020
SungSoo Ahn
Junsup Kim
Hankook Lee
Jinwoo Shin
Re-assign community
ArXiv (abs)
PDF
HTML
Papers citing
"Guiding Deep Molecular Optimization with Genetic Exploration"
45 / 45 papers shown
A Genetic Algorithm for Navigating Synthesizable Molecular Spaces
Alston Lo
Connor W. Coley
Wojciech Matusik
200
3
0
25 Sep 2025
Improving Monte Carlo Tree Search for Symbolic Regression
Zhengyao Huang
Daniel Zhengyu Huang
Tiannan Xiao
Dina Ma
Zhenyu Ming
Hao Shi
Yuanhui Wen
179
1
0
19 Sep 2025
Automated Modeling Method for Pathloss Model Discovery
Ahmad Anaqreh
Shih-Kai Chou
M. Mohorčič
Thomas Lagkas
Carolina Fortuna
Carolina Fortuna
395
1
0
29 May 2025
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks
Xinyu Wang
Jinbo Bi
Minghu Song
CLL
365
2
0
01 May 2025
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation
Mohit Pandey
G. Subbaraj
Artem Cherkasov
Martin Ester
Emmanuel Bengio
AI4CE
638
7
0
08 Mar 2025
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities
Ding Hu
Pengxiang Hua
Zhen Huang
758
4
0
09 Feb 2025
3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery
International Conference on Learning Representations (ICLR), 2025
Xiuyuan Hu
Guoqing Liu
Can Chen
Yang Zhao
Ning Yang
Xue Liu
374
5
0
07 Feb 2025
Genetic-guided GFlowNets for Sample Efficient Molecular Optimization
Neural Information Processing Systems (NeurIPS), 2024
Hyeon-Seob Kim
Minsu Kim
Sanghyeok Choi
Jinkyoo Park
443
24
0
31 Dec 2024
Molecule Generation with Fragment Retrieval Augmentation
Neural Information Processing Systems (NeurIPS), 2024
Seul Lee
Karsten Kreis
Srimukh Prasad Veccham
Meng Liu
Danny Reidenbach
Saee Paliwal
Arash Vahdat
Weili Nie
VLM
370
26
0
18 Nov 2024
Inversion-based Latent Bayesian Optimization
Neural Information Processing Systems (NeurIPS), 2024
Jaewon Chu
Jinyoung Park
Seunghun Lee
H. Kim
BDL
256
15
0
08 Nov 2024
Learning Solution-Aware Transformers for Efficiently Solving Quadratic Assignment Problem
International Conference on Machine Learning (ICML), 2024
Zhentao Tan
Yadong Mu
271
4
0
14 Jun 2024
DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization
Xiangxin Zhou
Xiwei Cheng
Yuwei Yang
Yu Bao
Liang Wang
Quanquan Gu
295
26
0
07 Mar 2024
Structure-Based Drug Design via 3D Molecular Generative Pre-training and Sampling
Yuwei Yang
Siqi Ouyang
Xueyu Hu
Mingyue Zheng
Hao Zhou
Lei Li
330
3
0
22 Feb 2024
De novo Drug Design using Reinforcement Learning with Multiple GPT Agents
Xiuyuan Hu
Guoqing Liu
Yang Zhao
Hao Zhang
331
35
0
21 Dec 2023
Advancing Bayesian Optimization via Learning Correlated Latent Space
Neural Information Processing Systems (NeurIPS), 2023
Seunghun Lee
Jaewon Chu
S. Kim
Juyeon Ko
Hyunwoo J. Kim
BDL
588
19
0
31 Oct 2023
Drug Discovery with Dynamic Goal-aware Fragments
International Conference on Machine Learning (ICML), 2023
Seul Lee
Seanie Lee
Kenji Kawaguchi
Sung Ju Hwang
440
20
0
02 Oct 2023
RL4CO: an Extensive Reinforcement Learning for Combinatorial Optimization Benchmark
Federico Berto
Chuanbo Hua
Minjun Kim
Laurin Luttmann
Yining Ma
...
Guojie Song
Changhyun Kwon
Kevin Tierney
Lin Xie
Jinkyoo Park
OffRL
570
29
0
29 Jun 2023
Symmetric Replay Training: Enhancing Sample Efficiency in Deep Reinforcement Learning for Combinatorial Optimization
International Conference on Machine Learning (ICML), 2023
Hyeon-Seob Kim
Minsu Kim
SungSoo Ahn
Jinkyoo Park
OffRL
537
9
0
02 Jun 2023
De Novo Molecular Generation via Connection-aware Motif Mining
International Conference on Learning Representations (ICLR), 2023
Zijie Geng
Shufang Xie
Ziheng Lu
Lijun Wu
Tao Qin
Jie Wang
Yongdong Zhang
Feng Wu
Tie-Yan Liu
374
54
0
02 Feb 2023
Domain-Agnostic Molecular Generation with Chemical Feedback
International Conference on Learning Representations (ICLR), 2023
Yin Fang
Ningyu Zhang
Zhuo Chen
Lingbing Guo
Xiaohui Fan
Huajun Chen
480
32
0
26 Jan 2023
Reinforced Genetic Algorithm for Structure-based Drug Design
Neural Information Processing Systems (NeurIPS), 2022
Tianfan Fu
Wenhao Gao
Connor W. Coley
Jimeng Sun
239
67
0
28 Nov 2022
SCGG: A Deep Structure-Conditioned Graph Generative Model
PLoS ONE (PLoS ONE), 2022
Faezeh Faez
Negin Hashemi Dijujin
M. Baghshah
Hamid R. Rabiee
GNN
BDL
213
7
0
20 Sep 2022
Controllable Data Generation by Deep Learning: A Review
ACM Computing Surveys (ACM CSUR), 2022
Shiyu Wang
Yuanqi Du
Xiaojie Guo
Bo Pan
Zhaohui Qin
Bo Pan
792
42
0
19 Jul 2022
Exploring Chemical Space with Score-based Out-of-distribution Generation
International Conference on Machine Learning (ICML), 2022
Seul Lee
Jaehyeong Jo
Sung Ju Hwang
OODD
526
106
0
06 Jun 2022
GSR: A Generalized Symbolic Regression Approach
Tony Tohme
Dehong Liu
K. Youcef-Toumi
330
18
0
31 May 2022
Sym-NCO: Leveraging Symmetricity for Neural Combinatorial Optimization
Neural Information Processing Systems (NeurIPS), 2022
Minsu Kim
Junyoung Park
Jinkyoo Park
367
145
0
26 May 2022
SELFIES and the future of molecular string representations
Patterns (Patterns), 2022
Mario Krenn
Qianxiang Ai
Senja Barthel
Nessa Carson
Angelo Frei
...
Andrew Wang
Andrew D. White
Adamo Young
Rose Yu
A. Aspuru‐Guzik
380
230
0
31 Mar 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design
Yuanqi Du
Tianfan Fu
Jimeng Sun
Shengchao Liu
AI4CE
519
99
0
28 Mar 2022
A Survey on Deep Graph Generation: Methods and Applications
LOG IN (LOG IN), 2022
Yanqiao Zhu
Yuanqi Du
Yinkai Wang
Yichen Xu
Jieyu Zhang
Qiang Liu
Shu Wu
3DV
GNN
518
75
0
13 Mar 2022
Local Latent Space Bayesian Optimization over Structured Inputs
Neural Information Processing Systems (NeurIPS), 2022
Natalie Maus
Haydn Thomas Jones
Juston Moore
Matt J. Kusner
John Bradshaw
Jacob R. Gardner
BDL
427
96
0
28 Jan 2022
Reinforcement Learning for Personalized Drug Discovery and Design for Complex Diseases: A Systems Pharmacology Perspective
Ryan K. Tan
Yang Liu
Lei Xie
343
2
0
21 Jan 2022
A molecular generative model with genetic algorithm and tree search for cancer samples
Sejin Park
Hyunju Lee
263
3
0
16 Dec 2021
Genetic Algorithm for Constrained Molecular Inverse Design
Yurim Lee
Gydam Choi
Minsug Yoon
Cheongwon Kim
222
3
0
07 Dec 2021
Symbolic Regression via Neural-Guided Genetic Programming Population Seeding
T. Nathan Mundhenk
Mikel Landajuela
Ruben Glatt
Claudio Santiago
Daniel Faissol
Brenden K. Petersen
527
126
0
29 Oct 2021
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design
Journal of Chemical Information and Modeling (JCIM), 2021
Miguel García-Ortegón
G. Simm
Austin Tripp
José Miguel Hernández-Lobato
A. Bender
S. Bacallado
278
108
0
29 Oct 2021
Surrogate- and invariance-boosted contrastive learning for data-scarce applications in science
Charlotte Loh
T. Christensen
Rumen Dangovski
Samuel Kim
Marin Soljacic
241
25
0
15 Oct 2021
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design
Yi Zhang
AI4CE
339
7
0
10 Oct 2021
Unifying Likelihood-free Inference with Black-box Optimization and Beyond
Dinghuai Zhang
Jie Fu
Yoshua Bengio
Aaron Courville
369
15
0
06 Oct 2021
Molecule Generation by Principal Subgraph Mining and Assembling
Neural Information Processing Systems (NeurIPS), 2021
Xiangzhe Kong
Wenbing Huang
Zhixing Tan
Yang Liu
GNN
495
75
0
29 Jun 2021
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design
Digital Discovery (DD), 2021
AkshatKumar Nigam
R. Pollice
Alán Aspuru-Guzik
286
74
0
07 Jun 2021
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery
International Conference on Learning Representations (ICLR), 2021
Yutong Xie
Chence Shi
Hao Zhou
Yuwei Yang
Weinan Zhang
Yong Yu
Lei Li
297
184
0
18 Mar 2021
Learning to Extend Molecular Scaffolds with Structural Motifs
International Conference on Learning Representations (ICLR), 2021
Krzysztof Maziarz
Henry Jackson-Flux
Pashmina Cameron
F. Sirockin
Nadine Schneider
N. Stiefl
Marwin H. S. Segler
Marc Brockschmidt
AI4CE
570
94
0
05 Mar 2021
Deep Graph Generators: A Survey
IEEE Access (IEEE Access), 2020
Faezeh Faez
Yassaman Ommi
M. Baghshah
Hamid R. Rabiee
GNN
AI4CE
297
71
0
31 Dec 2020
A Deep Generative Model for Molecule Optimization via One Fragment Modification
Ziqi Chen
Martin Renqiang Min
Srinivasan Parthasarathy
Xia Ning
663
93
0
08 Dec 2020
Maximum Reward Formulation In Reinforcement Learning
S. Gottipati
Yashaswi Pathak
Rohan Nuttall
Sahir
Raviteja Chunduru
Ahmed Touati
Sriram Ganapathi Subramanian
Matthew E. Taylor
Sarath Chandar
320
17
0
08 Oct 2020
1
Page 1 of 1
