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Molecular De Novo Design through Deep Reinforcement Learning

Molecular De Novo Design through Deep Reinforcement Learning

25 April 2017
Marcus Olivecrona
T. Blaschke
O. Engkvist
Hongming Chen
    BDL
ArXivPDFHTML

Papers citing "Molecular De Novo Design through Deep Reinforcement Learning"

50 / 253 papers shown
Title
LLM-Augmented Chemical Synthesis and Design Decision Programs
LLM-Augmented Chemical Synthesis and Design Decision Programs
Haorui Wang
Jeff Guo
Lingkai Kong
R. Ramprasad
Philippe Schwaller
Yuanqi Du
Chao Zhang
31
0
0
11 May 2025
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks
Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks
Xinyu Wang
Jinbo Bi
Minghu Song
CLL
62
0
0
01 May 2025
A 3D pocket-aware and affinity-guided diffusion model for lead optimization
A 3D pocket-aware and affinity-guided diffusion model for lead optimization
Anjie Qiao
Junjie Xie
Yifan Jiang
Hao Zhang
Jiahua Rao
Shuangjia Zheng
Yuedong Yang
Zhilin Wang
Guo-Bo Li
J. Lei
DiffM
MedIm
38
0
0
29 Apr 2025
TransDiffSBDD: Causality-Aware Multi-Modal Structure-Based Drug Design
TransDiffSBDD: Causality-Aware Multi-Modal Structure-Based Drug Design
Xiuyuan Hu
Guoqing Liu
Can Chen
Yang Zhao
Hao Zhang
Xue Liu
58
2
0
26 Mar 2025
A Reinforcement Learning-Driven Transformer GAN for Molecular Generation
A Reinforcement Learning-Driven Transformer GAN for Molecular Generation
Chen Li
Huidong Tang
Ye Zhu
Yoshihiro Yamanishi
AI4CE
41
0
0
17 Mar 2025
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation
Pretraining Generative Flow Networks with Inexpensive Rewards for Molecular Graph Generation
Mohit Pandey
G. Subbaraj
Artem Cherkasov
Martin Ester
Emmanuel Bengio
AI4CE
81
1
0
08 Mar 2025
MOLLM: Multi-Objective Large Language Model for Molecular Design -- Optimizing with Experts
MOLLM: Multi-Objective Large Language Model for Molecular Design -- Optimizing with Experts
Nian Ran
Yue Wang
Richard Allmendinger
75
0
0
18 Feb 2025
DrugImproverGPT: A Large Language Model for Drug Optimization with Fine-Tuning via Structured Policy Optimization
DrugImproverGPT: A Large Language Model for Drug Optimization with Fine-Tuning via Structured Policy Optimization
Xuefeng Liu
Songhao Jiang
Siyu Chen
Zhuoran Yang
Yuxin Chen
Ian Foster
Rick L. Stevens
LM&MA
OffRL
58
0
0
11 Feb 2025
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities
Ding Hu
Pengxiang Hua
Zhen Huang
88
0
0
09 Feb 2025
Graph Generative Pre-trained Transformer
Xiaohui Chen
Yinkai Wang
Jiaxing He
Yuanqi Du
S. Hassoun
Xiaolin Xu
Li Liu
43
1
0
03 Jan 2025
Genetic-guided GFlowNets for Sample Efficient Molecular Optimization
Genetic-guided GFlowNets for Sample Efficient Molecular Optimization
Hyeon-Seob Kim
Minsu Kim
Sanghyeok Choi
Jinkyoo Park
51
3
0
31 Dec 2024
Bayesian Flow Is All You Need to Sample Out-of-Distribution Chemical Spaces
Bayesian Flow Is All You Need to Sample Out-of-Distribution Chemical Spaces
Nianze Tao
OOD
OODD
BDL
108
0
0
16 Dec 2024
Molecule Generation with Fragment Retrieval Augmentation
Molecule Generation with Fragment Retrieval Augmentation
Seul Lee
Karsten Kreis
Srimukh Prasad Veccham
Meng Liu
Danny Reidenbach
Saee Paliwal
Arash Vahdat
Weili Nie
VLM
75
1
0
18 Nov 2024
GraphXForm: Graph transformer for computer-aided molecular design
GraphXForm: Graph transformer for computer-aided molecular design
Jonathan Pirnay
Jan G. Rittig
Alexander B. Wolf
Martin Grohe
Jakob Burger
Alexander Mitsos
D. G. Grimm
AI4CE
53
1
0
03 Nov 2024
Diffusion Twigs with Loop Guidance for Conditional Graph Generation
Diffusion Twigs with Loop Guidance for Conditional Graph Generation
Giangiacomo Mercatali
Yogesh Verma
André Freitas
Vikas K. Garg
31
3
0
31 Oct 2024
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning
Peter Eckmann
D. Wu
G. Heinzelmann
Michael K. Gilson
Rose Yu
AI4CE
42
0
0
15 Oct 2024
Diversity-Aware Reinforcement Learning for de novo Drug Design
Diversity-Aware Reinforcement Learning for de novo Drug Design
Hampus Gummesson Svensson
C. Tyrchan
O. Engkvist
M. Chehreghani
24
1
0
14 Oct 2024
Generative Artificial Intelligence for Navigating Synthesizable Chemical
  Space
Generative Artificial Intelligence for Navigating Synthesizable Chemical Space
Wenhao Gao
Shitong Luo
Connor W. Coley
26
5
0
04 Oct 2024
GFlowNet Pretraining with Inexpensive Rewards
GFlowNet Pretraining with Inexpensive Rewards
Mohit Pandey
G. Subbaraj
Emmanuel Bengio
AI4CE
47
3
0
15 Sep 2024
Quantum-inspired Reinforcement Learning for Synthesizable Drug Design
Quantum-inspired Reinforcement Learning for Synthesizable Drug Design
Dannong Wang
Jintai Chen
Zhiding Liang
Tianfan Fu
Xiao-Yang Liu
20
1
0
13 Sep 2024
Large Language Models in Drug Discovery and Development: From Disease
  Mechanisms to Clinical Trials
Large Language Models in Drug Discovery and Development: From Disease Mechanisms to Clinical Trials
Yizhen Zheng
Huan Yee Koh
M. Yang
Li Li
Lauren T. May
Geoffrey I. Webb
Shirui Pan
George Church
LM&MA
44
9
0
06 Sep 2024
Rethinking Molecular Design: Integrating Latent Variable and
  Auto-Regressive Models for Goal Directed Generation
Rethinking Molecular Design: Integrating Latent Variable and Auto-Regressive Models for Goal Directed Generation
Heath Arthur-Loui
Amina Mollaysa
Michael Krauthammer
BDL
AI4CE
16
0
0
19 Aug 2024
Small Molecule Optimization with Large Language Models
Small Molecule Optimization with Large Language Models
Philipp Guevorguian
Menua Bedrosian
Tigran Fahradyan
Gayane Chilingaryan
Hrant Khachatrian
Armen Aghajanyan
37
1
0
26 Jul 2024
Generative Model for Small Molecules with Latent Space RL Fine-Tuning to
  Protein Targets
Generative Model for Small Molecules with Latent Space RL Fine-Tuning to Protein Targets
Ulrich A. Mbou Sob
Qiulin Li
Miguel Arbesú
Oliver E. Bent
Andries P. Smit
Arnu Pretorius
39
1
0
02 Jul 2024
DrugCLIP: Contrastive Drug-Disease Interaction For Drug Repurposing
DrugCLIP: Contrastive Drug-Disease Interaction For Drug Repurposing
Yingzhou Lu
Yaojun Hu
Chenhao Li
VLM
27
9
0
02 Jul 2024
LICO: Large Language Models for In-Context Molecular Optimization
LICO: Large Language Models for In-Context Molecular Optimization
Tung Nguyen
Aditya Grover
33
6
0
27 Jun 2024
Efficient Evolutionary Search Over Chemical Space with Large Language Models
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
47
12
0
23 Jun 2024
Diagnosing and fixing common problems in Bayesian optimization for
  molecule design
Diagnosing and fixing common problems in Bayesian optimization for molecule design
Austin Tripp
José Miguel Hernández-Lobato
29
1
0
11 Jun 2024
Entropy-Reinforced Planning with Large Language Models for Drug Discovery
Entropy-Reinforced Planning with Large Language Models for Drug Discovery
Xuefeng Liu
Chih-chan Tien
Peng Ding
Songhao Jiang
Rick L. Stevens
45
4
0
11 Jun 2024
BindGPT: A Scalable Framework for 3D Molecular Design via Language
  Modeling and Reinforcement Learning
BindGPT: A Scalable Framework for 3D Molecular Design via Language Modeling and Reinforcement Learning
Artem Zholus
Maksim Kuznetsov
Roman Schutski
Rim Shayakhmetov
Daniil Polykovskiy
Sarath Chandar
Alex Zhavoronkov
DiffM
AI4CE
40
4
0
06 Jun 2024
Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate?
Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate?
Kangyu Zheng
Yingzhou Lu
Zaixi Zhang
Zhongwei Wan
Yao Ma
Marinka Zitnik
Tianfan Fu
ELM
36
6
0
04 Jun 2024
TAGMol: Target-Aware Gradient-guided Molecule Generation
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
37
2
0
03 Jun 2024
RGFN: Synthesizable Molecular Generation Using GFlowNets
RGFN: Synthesizable Molecular Generation Using GFlowNets
Michal Koziarski
Andrei Rekesh
Dmytro Shevchuk
A. V. D. Sloot
Piotr Gaiñski
Yoshua Bengio
Cheng-Hao Liu
Mike Tyers
Robert A. Batey
46
13
0
01 Jun 2024
Enhancing Generative Molecular Design via Uncertainty-guided Fine-tuning
  of Variational Autoencoders
Enhancing Generative Molecular Design via Uncertainty-guided Fine-tuning of Variational Autoencoders
Nafiz Abeer
Sanket R. Jantre
Nathan M. Urban
Byung-Jun Yoon
45
0
0
31 May 2024
Saturn: Sample-efficient Generative Molecular Design using Memory
  Manipulation
Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation
Jeff Guo
Philippe Schwaller
Mamba
51
7
0
27 May 2024
ACEGEN: Reinforcement learning of generative chemical agents for drug
  discovery
ACEGEN: Reinforcement learning of generative chemical agents for drug discovery
Albert Bou
Morgan Thomas
Sebastian Dittert
Carles Navarro Ramírez
Maciej Majewski
...
Mazen Ahmad
Vincent Moens
Woody Sherman
Simone Sciabola
Gianni De Fabritiis
44
4
0
07 May 2024
SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints
SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints
M. Cretu
Charles Harris
Julien Roy
Emmanuel Bengio
Pietro Lió
Bruno Correia
Julien Roy
Emmanuel Bengio
Pietro Liò
34
1
0
02 May 2024
Leveraging Active Subspaces to Capture Epistemic Model Uncertainty in
  Deep Generative Models for Molecular Design
Leveraging Active Subspaces to Capture Epistemic Model Uncertainty in Deep Generative Models for Molecular Design
A. N. M. N. Abeer
Sanket R. Jantre
Nathan M. Urban
Byung-Jun Yoon
49
1
0
30 Apr 2024
Deep Lead Optimization: Leveraging Generative AI for Structural
  Modification
Deep Lead Optimization: Leveraging Generative AI for Structural Modification
Odin Zhang
Haitao Lin
Hui Zhang
Huifeng Zhao
Yufei Huang
Yuansheng Huang
Dejun Jiang
Chang-Yu Hsieh
P. Pan
Tingjun Hou
39
5
0
30 Apr 2024
Multi-objective generative AI for designing novel brain-targeting small
  molecules
Multi-objective generative AI for designing novel brain-targeting small molecules
Ayush Noori
Inaki Arango
William E. Byrd
Nada Amin
19
0
0
16 Apr 2024
Transformers for molecular property prediction: Lessons learned from the
  past five years
Transformers for molecular property prediction: Lessons learned from the past five years
Afnan Sultan
Jochen Sieg
M. Mathea
Andrea Volkamer
AI4CE
29
10
0
05 Apr 2024
GP-MoLFormer: A Foundation Model For Molecular Generation
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
Mol-AIR: Molecular Reinforcement Learning with Adaptive Intrinsic
  Rewards for Goal-directed Molecular Generation
Mol-AIR: Molecular Reinforcement Learning with Adaptive Intrinsic Rewards for Goal-directed Molecular Generation
Jinyeong Park
Jaegyoon Ahn
Jonghwan Choi
Jibum Kim
36
2
0
29 Mar 2024
Molecular Generative Adversarial Network with Multi-Property
  Optimization
Molecular Generative Adversarial Network with Multi-Property Optimization
Huidong Tang
Chen Li
Sayaka Kamei
Yoshihiro Yamanishi
Yasuhiko Morimoto
42
0
0
29 Mar 2024
Instruction Multi-Constraint Molecular Generation Using a
  Teacher-Student Large Language Model
Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model
Peng Zhou
Jianmin Wang
Chunyan Li
Zixu Wang
Yiping Liu
...
Xibao Cai
Houtim Lai
Wei Liu
Longyue Wang
Xiangxiang Zeng
16
0
0
20 Mar 2024
CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs
  for Reduced hERG Liability
CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability
Gregory W. Kyro
Matthew T. Martin
Eric D. Watt
Victor S. Batista
43
2
0
12 Mar 2024
DecompOpt: Controllable and Decomposed Diffusion Models for
  Structure-based Molecular Optimization
DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization
Xiangxin Zhou
Xiwei Cheng
Yuwei Yang
Yu Bao
Liang Wang
Quanquan Gu
44
15
0
07 Mar 2024
Graph Diffusion Policy Optimization
Graph Diffusion Policy Optimization
Yijing Liu
Chao Du
Tianyu Pang
Chongxuan Li
Wei Chen
Min-Bin Lin
34
7
0
26 Feb 2024
Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS
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
34
6
0
13 Feb 2024
Unsupervised Discovery of Steerable Factors When Graph Deep Generative
  Models Are Entangled
Unsupervised Discovery of Steerable Factors When Graph Deep Generative Models Are Entangled
Shengchao Liu
Chengpeng Wang
Jiarui Lu
Weili Nie
Hanchen Wang
Zhuoxinran Li
Bolei Zhou
Jian Tang
37
3
0
29 Jan 2024
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