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Efficient Evolutionary Search Over Chemical Space with Large Language Models

Efficient Evolutionary Search Over Chemical Space with Large Language Models

23 June 2024
Haorui Wang
Marta Skreta
C. Ser
Wenhao Gao
Lingkai Kong
Felix Strieth-Kalthoff
Chenru Duan
Yuchen Zhuang
Yue Yu
Yanqiao Zhu
Yuanqi Du
Alán Aspuru-Guzik
Kirill Neklyudov
Chao Zhang
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Papers citing "Efficient Evolutionary Search Over Chemical Space with Large Language Models"

7 / 7 papers shown
Title
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
49
0
0
18 Feb 2025
Generative Design of Functional Metal Complexes Utilizing the Internal
  Knowledge of Large Language Models
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
26
2
0
21 Oct 2024
A Comprehensive Survey of Scientific Large Language Models and Their
  Applications in Scientific Discovery
A Comprehensive Survey of Scientific Large Language Models and Their Applications in Scientific Discovery
Yu Zhang
Xiusi Chen
Bowen Jin
Sheng Wang
Shuiwang Ji
Wei Wang
Jiawei Han
35
17
0
16 Jun 2024
Navigating Chemical Space with Latent Flows
Navigating Chemical Space with Latent Flows
Guanghao Wei
Yining Huang
Chenru Duan
Yue Song
Yuanqi Du
BDL
AI4CE
29
1
0
07 May 2024
DrugAssist: A Large Language Model for Molecule Optimization
DrugAssist: A Large Language Model for Molecule Optimization
Geyan Ye
Xibao Cai
Houtim Lai
Xing Wang
Junhong Huang
Longyue Wang
Wei Liu
Xian Zeng
32
20
0
28 Dec 2023
Accelerating high-throughput virtual screening through molecular
  pool-based active learning
Accelerating high-throughput virtual screening through molecular pool-based active learning
David E. Graff
E. Shakhnovich
Connor W. Coley
62
139
0
13 Dec 2020
Junction Tree Variational Autoencoder for Molecular Graph Generation
Junction Tree Variational Autoencoder for Molecular Graph Generation
Wengong Jin
Regina Barzilay
Tommi Jaakkola
208
1,205
0
12 Feb 2018
1