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2002.03244
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Multi-Objective Molecule Generation using Interpretable Substructures
International Conference on Machine Learning (ICML), 2020
8 February 2020
Wengong Jin
Regina Barzilay
Tommi Jaakkola
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Papers citing
"Multi-Objective Molecule Generation using Interpretable Substructures"
15 / 15 papers shown
Depth-Width tradeoffs in Algorithmic Reasoning of Graph Tasks with Transformers
Gilad Yehudai
Clayton Sanford
Maya Bechler-Speicher
Orr Fischer
Ran Gilad-Bachrach
Amir Globerson
456
1
0
03 Mar 2025
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
334
8
0
20 Mar 2024
MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
International Conference on Machine Learning (ICML), 2023
Xingang Peng
Jiaqi Guan
Qiang Liu
Jianzhu Ma
DiffM
247
76
0
11 May 2023
3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction
International Conference on Learning Representations (ICLR), 2023
Jiaqi Guan
Wesley Wei Qian
Xingang Peng
Yufeng Su
Jian-wei Peng
Jianzhu Ma
DiffM
278
260
0
06 Mar 2023
PrefixMol: Target- and Chemistry-aware Molecule Design via Prefix Embedding
Zhangyang Gao
Yuqi Hu
Cheng Tan
Stan Z. Li
355
17
0
14 Feb 2023
Molecular Graph Generation by Decomposition and Reassembling
ACS Omega (ACS Omega), 2022
Masatsugu Yamada
M. Sugiyama
221
7
0
11 Dec 2022
Dimensionless machine learning: Imposing exact units equivariance
Journal of machine learning research (JMLR), 2022
Soledad Villar
Weichi Yao
D. Hogg
Ben Blum-Smith
Bianca Dumitrascu
350
34
0
02 Apr 2022
A 3D Generative Model for Structure-Based Drug Design
Neural Information Processing Systems (NeurIPS), 2022
Shitong Luo
Jiaqi Guan
Jianzhu Ma
Jian-wei Peng
DiffM
410
250
0
20 Mar 2022
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
288
183
0
18 Mar 2021
HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data
Sutanay Choudhury
Jenna A. Bilbrey
Logan T. Ward
S. Xantheas
Ian Foster
Josef Heindel
Ben Blaiszik
Marcus Schwarting
219
3
0
30 Nov 2020
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization
AAAI Conference on Artificial Intelligence (AAAI), 2020
Tianfan Fu
Cao Xiao
Xinhao Li
Lucas Glass
Jimeng Sun
481
95
0
05 Oct 2020
A Systematic Survey on Deep Generative Models for Graph Generation
IEEE Transactions on Pattern Analysis and Machine Intelligence (TPAMI), 2020
Xiaojie Guo
Bo Pan
MedIm
586
193
0
13 Jul 2020
Practical Massively Parallel Monte-Carlo Tree Search Applied to Molecular Design
Xiufeng Yang
T. Aasawat
Kazuki Yoshizoe
161
0
0
18 Jun 2020
Learning Graph Models for Retrosynthesis Prediction
Neural Information Processing Systems (NeurIPS), 2020
Vignesh Ram Somnath
Charlotte Bunne
Connor W. Coley
Andreas Krause
Regina Barzilay
409
122
0
12 Jun 2020
Can Graph Neural Networks Count Substructures?
Neural Information Processing Systems (NeurIPS), 2020
Zhengdao Chen
Lei Chen
Soledad Villar
Joan Bruna
GNN
719
365
0
10 Feb 2020
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