Communities
Connect sessions
AI calendar
Organizations
Join Slack
Contact Sales
Search
Open menu
Home
Papers
1803.04465
Cited By
v1
v2 (latest)
PotentialNet for Molecular Property Prediction
ACS Central Science (ACS Cent. Sci.), 2018
12 March 2018
Evan N. Feinberg
Debnil Sur
Zhenqin Wu
B. Husic
Huanghao Mai
Yang Li
Saisai Sun
Jianyi Yang
Bharath Ramsundar
Vijay S. Pande
Re-assign community
ArXiv (abs)
PDF
HTML
Papers citing
"PotentialNet for Molecular Property Prediction"
50 / 68 papers shown
Improving Predictions of Molecular Properties with Graph Featurisation and Heterogeneous Ensemble Models
Journal of Chemical Information and Modeling (JCIM), 2025
Michael L. Parker
Samar Mahmoud
Bailey Montefiore
Mario Öeren
Himani Tandon
Charlotte Wharrick
Matthew D. Segall
140
1
0
27 Oct 2025
Graph Neural Networks in Modern AI-aided Drug Discovery
Chemical Reviews (Chem. Rev.), 2025
Odin Zhang
Haitao Lin
Xujun Zhang
Xiaorui Wang
Zhenxing Wu
...
Jike Wang
Kejun Ying
Yu Kang
Chang-Yu Hsieh
Tingjun Hou
GNN
AI4CE
208
33
0
07 Jun 2025
MetamatBench: Integrating Heterogeneous Data, Computational Tools, and Visual Interface for Metamaterial Discovery
Jianpeng Chen
Wangzhi Zhan
Haohui Wang
Z. Jia
Jingru Gan
...
Lifu Huang
Muhao Chen
Ling Li
Wei Wang
Dawei Zhou
468
7
0
08 May 2025
Drug-Target Interaction/Affinity Prediction: Deep Learning Models and Advances Review
Ali Vefghi
Zahed Rahmati
Mohammad Akbari
OOD
257
0
0
24 Feb 2025
On Machine Learning Approaches for Protein-Ligand Binding Affinity Prediction
Nikolai Schapin
Carles Navarro
Albert Bou
Gianni De Fabritiis
AI4CE
183
1
0
15 Jul 2024
Knowledge-enhanced Relation Graph and Task Sampling for Few-shot Molecular Property Prediction
Zeyu Wang
Tianyi Jiang
Yao Lu
Xiaoze Bao
Shanqing Yu
Bin Wei
Qi Xuan
270
2
0
24 May 2024
Molecular relaxation by reverse diffusion with time step prediction
Khaled Kahouli
Stefaan S. P. Hessmann
Klaus-Robert Muller
Shinichi Nakajima
Stefan Gugler
Niklas W. A. Gebauer
DiffM
273
9
0
16 Apr 2024
Game-theoretic Counterfactual Explanation for Graph Neural Networks
Chirag Chhablani
Sarthak Jain
Akshay Channesh
Ian A. Kash
Sourav Medya
360
13
0
08 Feb 2024
SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction
Andac Demir
Francis Prael
B. Kiziltan
269
3
0
12 Dec 2023
Multiparameter Persistent Homology for Molecular Property Prediction
Andac Demir
B. Kiziltan
256
3
0
17 Nov 2023
Structured Chemistry Reasoning with Large Language Models
Siru Ouyang
Zhuosheng Zhang
Bing Yan
Xuan Liu
Yejin Choi
Jiawei Han
Lianhui Qin
LRM
274
30
0
16 Nov 2023
Improved prediction of ligand-protein binding affinities by meta-modeling
Journal of Chemical Information and Modeling (JCIM), 2023
Ho-Joon Lee
Prashant S. Emani
Mark B. Gerstein
304
6
0
05 Oct 2023
Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction
International Conference on Machine Learning (ICML), 2023
Minghao Guo
Veronika Thost
Samuel W Song
A. Balachandran
Payel Das
Jie Chen
Wojciech Matusik
AI4CE
305
0
0
04 Sep 2023
Synergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property Prediction
bioRxiv (bioRxiv), 2023
M. V. Sai Prakash
N. Siddartha Reddy
Ganesh Parab
V. Varun
Vishal Vaddina
Saisubramaniam Gopalakrishnan
AI4CE
162
5
0
25 Aug 2023
Machine Learning Small Molecule Properties in Drug Discovery
Artificial Intelligence Chemistry (AIC), 2023
Nikolai Schapin
Maciej Majewski
Alejandro Varela-Rial
C. Arroniz
Gianni De Fabritiis
193
32
0
02 Aug 2023
Uncertainty Quantification for Molecular Property Predictions with Graph Neural Architecture Search
Digital Discovery (DD), 2023
Shengli Jiang
Shiyi Qin
Reid C. Van Lehn
Dali Wang
Victor M. Zavala
AI4CE
374
12
0
19 Jul 2023
Curvature-enhanced Graph Convolutional Network for Biomolecular Interaction Prediction
Computational and Structural Biotechnology Journal (CSBJ), 2023
Cong Shen
Pingjian Ding
Junjie Wee
Jialin Bi
Jiawei Luo
Kelin Xia
GNN
370
15
0
23 Jun 2023
Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations
AAAI Conference on Artificial Intelligence (AAAI), 2023
Pengcheng Jiang
Cao Xiao
Tianfan Fu
Jimeng Sun
478
7
0
02 Jun 2023
Atomic and Subgraph-aware Bilateral Aggregation for Molecular Representation Learning
Jiahao Chen
Yurou Liu
Jiangmeng Li
Fuchun Sun
Jirong Wen
182
1
0
22 May 2023
Mol-PECO: a deep learning model to predict human olfactory perception from molecular structures
npj Systems Biology and Applications (npj Syst Biol Appl), 2023
Mengji Zhang
Yusuke Hiki
Akira Funahashi
Tetsuya J. Kobayashi
157
6
0
21 May 2023
A Comprehensive Survey on Deep Graph Representation Learning
Neural Networks (Neural Netw.), 2023
Wei Ju
Zheng Fang
Yiyang Gu
Zequn Liu
Qingqing Long
...
Jingyang Yuan
Yusheng Zhao
Yifan Wang
Xiao Luo
Ming Zhang
GNN
AI4TS
572
283
0
11 Apr 2023
Graph Representation Learning for Interactive Biomolecule Systems
Xinye Xiong
Bingxin Zhou
Yu Guang Wang
AI4CE
GNN
548
2
0
05 Apr 2023
HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations
Derek Jones
Jonathan E. Allen
Xiaohua Zhang
Behnam Khaleghi
Jaeyoung Kang
Weihong Xu
Niema Moshiri
Tajana Rosing
184
4
0
27 Mar 2023
Target specific peptide design using latent space approximate trajectory collector
Tong Lin
Sijie Chen
R. Basu
D. Pei
Xiaolin Cheng
Levent Burak Kara
217
2
0
02 Feb 2023
Predicting Molecule-Target Interaction by Learning Biomedical Network and Molecule Representations
Jinjiang Guo
Jie Li
207
0
0
02 Feb 2023
Structure-based drug discovery with deep learning
ChemBioChem (ChemBioChem), 2022
Rıza Özçelik
D. V. Tilborg
José Jiménez-Luna
F. Grisoni
AI4CE
246
54
0
26 Dec 2022
HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction
Journal of Chemical Information and Modeling (JCIM), 2022
Gregory W. Kyro
Rafael I. Brent
Victor S. Batista
274
56
0
23 Dec 2022
Recent Developments in Structure-Based Virtual Screening Approaches
C. Gorgulla
140
0
0
06 Nov 2022
Structure-based drug design with geometric deep learning
Current Opinion in Structural Biology (Curr Opin Struct Biol), 2022
Clemens Isert
Kenneth Atz
G. Schneider
290
153
0
19 Oct 2022
Graph Neural Networks for Molecules
Yuyang Wang
Zijie Li
A. Farimani
GNN
AI4CE
400
61
0
12 Sep 2022
Improving Molecular Representation Learning with Metric Learning-enhanced Optimal Transport
Patterns (Patterns), 2022
Fang Wu
Nicolas Courty
Shuting Jin
Stan Z. Li
OOD
OT
446
13
0
13 Feb 2022
MolNet: A Chemically Intuitive Graph Neural Network for Prediction of Molecular Properties
Yeji Kim
Yoonho Jeong
Jihoo Kim
E. Lee
W. Kim
I. Choi
GNN
265
13
0
01 Feb 2022
Genetic Algorithm for Constrained Molecular Inverse Design
Yurim Lee
Gydam Choi
Minsug Yoon
Cheongwon Kim
220
3
0
07 Dec 2021
IAC: A Framework for Enabling Patient Agency in the Use of AI-Enabled Healthcare
Chinasa T. Okolo
Michelle González Amador
205
0
0
29 Oct 2021
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design
Yi Zhang
AI4CE
335
7
0
10 Oct 2021
RaWaNet: Enriching Graph Neural Network Input via Random Walks on Graphs
Anahita Iravanizad
E. Medina
Martin Stoll
GNN
174
2
0
15 Sep 2021
Differentiable Physics: A Position Piece
Bharath Ramsundar
Dilip Krishnamurthy
V. Viswanathan
PINN
AI4CE
286
18
0
14 Sep 2021
Geometric Deep Learning on Molecular Representations
Nature Machine Intelligence (Nat. Mach. Intell.), 2021
Kenneth Atz
F. Grisoni
G. Schneider
AI4CE
593
375
0
26 Jul 2021
DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life Science
ACS Omega (ACS Omega), 2021
Mufei Li
Jinjing Zhou
Jiajing Hu
Wenxuan Fan
Yangkang Zhang
Yaxin Gu
George Karypis
GNN
AI4CE
217
204
0
27 Jun 2021
Artificial Intelligence in Drug Discovery: Applications and Techniques
Jianyuan Deng
Zhibo Yang
Iwao Ojima
Dimitris Samaras
Fusheng Wang
AI4TS
629
153
0
09 Jun 2021
High-Throughput Virtual Screening of Small Molecule Inhibitors for SARS-CoV-2 Protein Targets with Deep Fusion Models
International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 2021
Garrett A. Stevenson
Derek Jones
Hyojin Kim
W. D. Bennett
B. Bennion
...
A. Zemla
Xiaohua Zhang
Fangqiang Zhu
F. Lightstone
Jonathan E. Allen
217
17
0
09 Apr 2021
Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity
Journal of Chemical Information and Modeling (JCIM), 2021
Mohammadamin Tavakoli
Aaron Mood
David Van Vranken
Pierre Baldi
GNN
AI4CE
154
33
0
24 Mar 2021
Heterogeneous Graph based Deep Learning for Biomedical Network Link Prediction
Jinjiang Guo
Jie Li
Dawei Leng
Lurong Pan
311
2
0
28 Jan 2021
Molecular machine learning with conformer ensembles
Simon Axelrod
Rafael Gómez-Bombarelli
AI4CE
258
61
0
15 Dec 2020
Utilising Graph Machine Learning within Drug Discovery and Development
Thomas Gaudelet
Ben Day
Arian R. Jamasb
Jyothish Soman
Cristian Regep
...
Jian Tang
D. Roblin
Tom L. Blundell
M. Bronstein
J. Taylor-King
AI4CE
370
40
0
09 Dec 2020
Attention-Based Learning on Molecular Ensembles
Kangway V Chuang
Michael J. Keiser
179
8
0
25 Nov 2020
Investigating 3D Atomic Environments for Enhanced QSAR
William McCorkindale
C. Poelking
A. Lee
172
3
0
24 Oct 2020
Gini in a Bottleneck: Sparse Molecular Representations for Graph Convolutional Neural Networks
Ryan Henderson
Djork-Arné Clevert
F. Montanari
GNN
221
0
0
09 Oct 2020
PIGNet: A physics-informed deep learning model toward generalized drug-target interaction predictions
Seokhyun Moon
Wonho Zhung
Soojung Yang
Jaechang Lim
W. Kim
321
137
0
22 Aug 2020
Coarse Graining Molecular Dynamics with Graph Neural Networks
B. Husic
N. Charron
Dominik Lemm
Jiang Wang
Adria Pérez
...
Yaoyi Chen
Simon Olsson
Gianni De Fabritiis
Frank Noé
C. Clementi
AI4CE
453
201
0
22 Jul 2020
1
2
Next
Page 1 of 2
