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2011.01921
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Optimizing Molecules using Efficient Queries from Property Evaluations
3 November 2020
Samuel C. Hoffman
Vijil Chenthamarakshan
Kahini Wadhawan
Pin-Yu Chen
Payel Das
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Papers citing
"Optimizing Molecules using Efficient Queries from Property Evaluations"
28 / 28 papers shown
POLO: Preference-Guided Multi-Turn Reinforcement Learning for Lead Optimization
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Collaborative Expert LLMs Guided Multi-Objective Molecular Optimization
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Haishuai Wang
319
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05 Mar 2025
Text-guided multi-property molecular optimization with a diffusion language model
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Kun Li
Jiameng Chen
Hongzhi Zhang
Di Lin
Shirui Pan
Wenbin Hu
401
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17 Oct 2024
MoFormer: Multi-objective Antimicrobial Peptide Generation Based on Conditional Transformer Joint Multi-modal Fusion Descriptor
Li Wang
Xiangzheng Fu
Jiahao Yang
Xinyi Zhang
Xiucai Ye
Yiping Liu
Tetsuya Sakurai
Xiangxiang Zeng
MedIm
177
3
0
03 Jun 2024
Generative Enzyme Design Guided by Functionally Important Sites and Small-Molecule Substrates
International Conference on Machine Learning (ICML), 2024
Zhenqiao Song
Yunlong Zhao
Wenxian Shi
Wengong Jin
Yang Yang
Lei Li
306
10
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13 May 2024
Accelerating Black-Box Molecular Property Optimization by Adaptively Learning Sparse Subspaces
Farshud Sorourifar
Thomas Banker
J. Paulson
197
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02 Jan 2024
Functional Geometry Guided Protein Sequence and Backbone Structure Co-Design
Justin Dumouchelle
Yunlong Zhao
Wenxian Shi
Yang Yang
Lei Li
248
3
0
06 Oct 2023
A framework for fully autonomous design of materials via multiobjective optimization and active learning: challenges and next steps
Tyler H. Chang
Jakob R. Elias
Stefan M. Wild
Santanu Chaudhuri
J. Libera
255
1
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15 Apr 2023
Diffusing Gaussian Mixtures for Generating Categorical Data
AAAI Conference on Artificial Intelligence (AAAI), 2023
Florence Regol
Mark Coates
DiffM
175
6
0
08 Mar 2023
Domain-agnostic and Multi-level Evaluation of Generative Models
G. Tadesse
Jannis Born
C. Cintas
William Ogallo
Dmitry Zubarev
Matteo Manica
Komminist Weldemariam
ELM
232
2
0
20 Jan 2023
Reprogramming Pretrained Language Models for Protein Sequence Representation Learning
Digital Discovery (DD), 2023
R. Vinod
Pin-Yu Chen
Payel Das
245
14
0
05 Jan 2023
Molecule optimization via multi-objective evolutionary in implicit chemical space
Xin Xia
Yansen Su
Chunhou Zheng
Xiangxiang Zeng
212
1
0
17 Dec 2022
An open unified deep graph learning framework for discovering drug leads
Yueming Yin
Haifeng Hu
Zhen Yang
Jitao Yang
Chun Jimmie Ye
Jiansheng Wu
W. Goh
366
1
0
06 Dec 2022
An Empirical Evaluation of Zeroth-Order Optimization Methods on AI-driven Molecule Optimization
Elvin Lo
Pin-Yu Chen
151
0
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27 Oct 2022
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery
Patterns (Patterns), 2022
Jenna C. Fromer
Connor W. Coley
240
98
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13 Oct 2022
Graph Neural Networks for Molecules
Yuyang Wang
Zijie Li
A. Farimani
GNN
AI4CE
356
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12 Sep 2022
A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural Language
Fuchun Sun
Dazhao Du
Zhao-Qing Yang
Yujie Zhou
Jiangmeng Li
Anyi Rao
Haoran Sun
Zhiwu Lu
Ji-Rong Wen
313
159
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12 Sep 2022
Retrieval-based Controllable Molecule Generation
International Conference on Learning Representations (ICLR), 2022
Zichao Wang
Weili Nie
Zhuoran Qiao
Chaowei Xiao
Richard Baraniuk
Anima Anandkumar
346
49
0
23 Aug 2022
Improving Small Molecule Generation using Mutual Information Machine
Daniel A. Reidenbach
M. Livne
Rajesh Ilango
M. Gill
Johnny Israeli
284
22
0
18 Aug 2022
Cloud-Based Real-Time Molecular Screening Platform with MolFormer
Brian M. Belgodere
Vijil Chenthamarakshan
Payel Das
Pierre Dognin
Toby Kurien
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Inkit Padhi
Mattia Rigotti
Jarret Ross
Yair Schiff
Richard A. Young
111
4
0
13 Aug 2022
Accelerating Material Design with the Generative Toolkit for Scientific Discovery
npj Computational Materials (npj Comput. Mater.), 2022
Matteo Manica
Jannis Born
Joris Cadow
Dimitrios Christofidellis
A. Dave
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Lauren N. McHugh
Alexy Khrabrov
Payel Das
Seiji Takeda
John Smith
285
42
0
08 Jul 2022
Accelerating Inhibitor Discovery With A Deep Generative Foundation Model: Validation for SARS-CoV-2 Drug Targets
Vijil Chenthamarakshan
Samuel C. Hoffman
C. Owen
P. Lukacik
C. Strain-Damerell
...
Aleksandra Mojsilović
J. Crain
Martin A. Walsh
David I. Stuart
Payel Das
250
0
0
19 Apr 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design
Yuanqi Du
Tianfan Fu
Jimeng Sun
Shengchao Liu
AI4CE
456
99
0
28 Mar 2022
Data-Efficient Graph Grammar Learning for Molecular Generation
International Conference on Learning Representations (ICLR), 2022
Minghao Guo
Veronika Thost
Beichen Li
Payel Das
Jie Chen
Wojciech Matusik
213
45
0
15 Mar 2022
Holistic Adversarial Robustness of Deep Learning Models
AAAI Conference on Artificial Intelligence (AAAI), 2022
Pin-Yu Chen
Sijia Liu
AAML
384
23
0
15 Feb 2022
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design
Yi Zhang
AI4CE
249
7
0
10 Oct 2021
Deep Extrapolation for Attribute-Enhanced Generation
Alvin Chan
Ali Madani
Ben Krause
Nikhil Naik
227
30
0
07 Jul 2021
Achieving Robustness to Aleatoric Uncertainty with Heteroscedastic Bayesian Optimisation
Ryan-Rhys Griffiths
Alexander A. Aldrick
Miguel García-Ortegón
Vidhi R. Lalchand
A. Lee
297
44
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17 Oct 2019
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