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Low Data Drug Discovery with One-shot Learning

Low Data Drug Discovery with One-shot Learning

10 November 2016
Han Altae-Tran
Bharath Ramsundar
Aneesh S. Pappu
Vijay S. Pande
ArXiv (abs)PDFHTML

Papers citing "Low Data Drug Discovery with One-shot Learning"

50 / 158 papers shown
M-GLC: Motif-Driven Global-Local Context Graphs for Few-shot Molecular Property Prediction
M-GLC: Motif-Driven Global-Local Context Graphs for Few-shot Molecular Property Prediction
Xiangyang Xu
Hongyang Gao
132
0
0
24 Oct 2025
Effects of Structural Allocation of Geometric Task Diversity in Linear Meta-Learning Models
Effects of Structural Allocation of Geometric Task Diversity in Linear Meta-Learning Models
Saptati Datta
Nicolas W. Hengartner
Yulia Pimonova
Natalie E. Klein
Nicholas Lubbers
124
0
0
22 Sep 2025
Meta-Learning Linear Models for Molecular Property Prediction
Meta-Learning Linear Models for Molecular Property Prediction
Yulia Pimonova
Michael G. Taylor
Alice Allen
Ping Yang
Nicholas Lubbers
108
1
0
16 Sep 2025
Learnable Loss Geometries with Mirror Descent for Scalable and Convergent Meta-Learning
Learnable Loss Geometries with Mirror Descent for Scalable and Convergent Meta-Learning
Yilang Zhang
Bingcong Li
G. Giannakis
187
0
0
02 Sep 2025
Robust Molecular Property Prediction via Densifying Scarce Labeled Data
Robust Molecular Property Prediction via Densifying Scarce Labeled Data
Jina Kim
Jeffrey Willette
Bruno Andreis
Sung Ju Hwang
OOD
283
1
0
13 Jun 2025
HSG-12M: A Large-Scale Spatial Multigraph Dataset
Xianquan Yan
Hakan Akgün
Kenji Kawaguchi
N. Duane Loh
Ching Hua Lee
200
1
0
10 Jun 2025
AdaptMol: Adaptive Fusion from Sequence String to Topological Structure for Few-shot Drug Discovery
AdaptMol: Adaptive Fusion from Sequence String to Topological Structure for Few-shot Drug Discovery
Yifan Dai
Xuanbai Ren
Tengfei Ma
Qipeng Yan
Yiping Liu
Yuansheng Liu
Xiangxiang Zeng
419
1
0
17 May 2025
Adaptive Backdoor Attacks with Reasonable Constraints on Graph Neural NetworksIEEE Transactions on Dependable and Secure Computing (IEEE TDSC), 2025
Xuewen Dong
Jiachen Li
Shujun Li
Zhichao You
Qiang Qu
Yaroslav Kholodov
Yulong Shen
AAML
285
1
0
12 Mar 2025
FlashVideo: Flowing Fidelity to Detail for Efficient High-Resolution Video Generation
FlashVideo: Flowing Fidelity to Detail for Efficient High-Resolution Video Generation
Shilong Zhang
Wenbo Li
Shoufa Chen
Chongjian Ge
Peize Sun
Yunke Zhang
Yi Jiang
Zehuan Yuan
Binyue Peng
Ping Luo
DiffMVGen
560
0
0
07 Feb 2025
Enhancing Few-Shot Learning with Integrated Data and GAN Model
  Approaches
Enhancing Few-Shot Learning with Integrated Data and GAN Model Approaches
Yinqiu Feng
Aoran Shen
Jiacheng Hu
Yingbin Liang
Shiru Wang
Junliang Du
228
21
0
25 Nov 2024
Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular
  Property Prediction
Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular Property PredictionNeural Information Processing Systems (NeurIPS), 2024
Liang Wang
Qiang Liu
Shaozhen Liu
Xin Sun
Shu Wu
Shu Wu
230
4
0
02 Nov 2024
Contextual Representation Anchor Network to Alleviate Selection Bias in
  Few-Shot Drug Discovery
Contextual Representation Anchor Network to Alleviate Selection Bias in Few-Shot Drug Discovery
Yao Yang
Wei Liu
Xiangxin Zhou
Mingqian Li
Qiang Zhang
Hongyang Chen
Xuemin Lin
246
1
0
28 Oct 2024
Multi-view biomedical foundation models for molecule-target and property prediction
Multi-view biomedical foundation models for molecule-target and property prediction
Parthasarathy Suryanarayanan
Yunguang Qiu
Shreyans Sethi
Diwakar Mahajan
Hongyang Li
...
Bum Chul Kwon
Pablo Meyer
Feixiong Cheng
Jianying Hu
Joseph A. Morrone
AI4CE
365
2
0
25 Oct 2024
FragNet: A Graph Neural Network for Molecular Property Prediction with Four Levels of Interpretability
FragNet: A Graph Neural Network for Molecular Property Prediction with Four Levels of Interpretability
G. Panapitiya
Peiyuan Gao
C Mark Maupin
Emily Saldanha
AI4CE
286
1
0
16 Oct 2024
Learning to Learn with Contrastive Meta-Objective
Learning to Learn with Contrastive Meta-Objective
Shiguang Wu
Yaqing Wang
Yatao Bian
Quanming Yao
CLL
596
0
0
08 Oct 2024
Brain-inspired Artificial Intelligence: A Comprehensive Review
Brain-inspired Artificial Intelligence: A Comprehensive Review
Jing Ren
Xiwei Xu
AI4CE
342
9
0
27 Aug 2024
Recent Advances in Generative AI and Large Language Models: Current
  Status, Challenges, and Perspectives
Recent Advances in Generative AI and Large Language Models: Current Status, Challenges, and Perspectives
D. Hagos
Rick Battle
Danda B. Rawat
LM&MAOffRL
467
81
0
20 Jul 2024
Core Knowledge Learning Framework for Graph Adaptation and Scalability
  Learning
Core Knowledge Learning Framework for Graph Adaptation and Scalability Learning
Bowen Zhang
Zhichao Huang
Genan Dai
Guangning Xu
Xiaomao Fan
Hu Huang
199
0
0
02 Jul 2024
Knowledge-Aware Parsimony Learning: A Perspective from Relational Graphs
Knowledge-Aware Parsimony Learning: A Perspective from Relational Graphs
Quanming Yao
Yongqi Zhang
Yaqing Wang
Nan Yin
James Kwok
Qiang Yang
239
0
0
29 Jun 2024
Unifying Unsupervised Graph-Level Anomaly Detection and Out-of-Distribution Detection: A Benchmark
Unifying Unsupervised Graph-Level Anomaly Detection and Out-of-Distribution Detection: A Benchmark
Yili Wang
Yixin Liu
Xu Shen
Chenyu Li
Kaize Ding
Rui Miao
Ying Wang
Shirui Pan
Xin Wang
338
15
0
21 Jun 2024
Knowledge-enhanced Relation Graph and Task Sampling for Few-shot
  Molecular Property Prediction
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
213
2
0
24 May 2024
Data-Efficient Molecular Generation with Hierarchical Textual Inversion
Data-Efficient Molecular Generation with Hierarchical Textual InversionInternational Conference on Machine Learning (ICML), 2024
Seojin Kim
Jaehyun Nam
Sihyun Yu
Younghoon Shin
Jinwoo Shin
358
5
0
05 May 2024
Advancing Extrapolative Predictions of Material Properties through
  Learning to Learn
Advancing Extrapolative Predictions of Material Properties through Learning to Learn
Kohei Noda
Araki Wakiuchi
Yoshihiro Hayashi
Ryo Yoshida
AI4CE
126
0
0
25 Mar 2024
Fast and Efficient Local Search for Genetic Programming Based Loss
  Function Learning
Fast and Efficient Local Search for Genetic Programming Based Loss Function Learning
Christian Raymond
Qi Chen
Bing Xue
Mengjie Zhang
308
3
0
01 Mar 2024
Episodic-free Task Selection for Few-shot Learning
Episodic-free Task Selection for Few-shot Learning
Tao Zhang
154
0
0
31 Jan 2024
HyperMix: Out-of-Distribution Detection and Classification in Few-Shot
  Settings
HyperMix: Out-of-Distribution Detection and Classification in Few-Shot Settings
Nikhil Mehta
Kevin J. Liang
Jing Huang
Fu-Jen Chu
Li Yin
Tal Hassner
OODD
206
3
0
22 Dec 2023
Meta-Learning with Versatile Loss Geometries for Fast Adaptation Using
  Mirror Descent
Meta-Learning with Versatile Loss Geometries for Fast Adaptation Using Mirror Descent
Yilang Zhang
Bingcong Li
G. Giannakis
285
1
0
20 Dec 2023
Large Language Models on Graphs: A Comprehensive Survey
Large Language Models on Graphs: A Comprehensive SurveyIEEE Transactions on Knowledge and Data Engineering (TKDE), 2023
Sara Szymkuć
Gang Liu
Chi Han
Meng Jiang
Heng Ji
Jiawei Han
AI4CE
336
247
0
05 Dec 2023
Mixed-Integer Optimisation of Graph Neural Networks for Computer-Aided
  Molecular Design
Mixed-Integer Optimisation of Graph Neural Networks for Computer-Aided Molecular DesignComputers and Chemical Engineering (Comput. Chem. Eng.), 2023
Tom McDonald
Calvin Tsay
Artur M. Schweidtmann
Neil Yorke-Smith
263
24
0
02 Dec 2023
Target-Free Compound Activity Prediction via Few-Shot Learning
Target-Free Compound Activity Prediction via Few-Shot Learning
Peter Eckmann
Jake Anderson
Michael K. Gilson
Rose Yu
171
2
0
27 Nov 2023
How to Do Machine Learning with Small Data? -- A Review from an
  Industrial Perspective
How to Do Machine Learning with Small Data? -- A Review from an Industrial Perspective
I. Kraljevski
Yong Chul Ju
Dmitrij Ivanov
Constanze Tschope
M. Wolff
AI4CE
200
9
0
13 Nov 2023
PACIA: Parameter-Efficient Adapter for Few-Shot Molecular Property
  Prediction
PACIA: Parameter-Efficient Adapter for Few-Shot Molecular Property PredictionInternational Joint Conference on Artificial Intelligence (IJCAI), 2023
Shiguang Wu
Yaqing Wang
Quanming Yao
153
6
0
01 Oct 2023
GPT-MolBERTa: GPT Molecular Features Language Model for molecular
  property prediction
GPT-MolBERTa: GPT Molecular Features Language Model for molecular property prediction
Suryanarayanan Balaji
Rishikesh Magar
Yayati Jadhav
and Amir Barati Farimani
493
17
0
20 Sep 2023
Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular
  Property Prediction
Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property PredictionInternational Conference on Machine Learning (ICML), 2023
Minghao Guo
Veronika Thost
Samuel W Song
A. Balachandran
Payel Das
Jie Chen
Wojciech Matusik
AI4CE
229
0
0
04 Sep 2023
Embracing assay heterogeneity with neural processes for markedly
  improved bioactivity predictions
Embracing assay heterogeneity with neural processes for markedly improved bioactivity predictions
Lucian Chan
M. Verdonk
C. Poelking
90
4
0
17 Aug 2023
MetaDiff: Meta-Learning with Conditional Diffusion for Few-Shot Learning
MetaDiff: Meta-Learning with Conditional Diffusion for Few-Shot LearningAAAI Conference on Artificial Intelligence (AAAI), 2023
Baoquan Zhang
Chuyao Luo
Demin Yu
Huiwei Lin
Xutao Li
Yunming Ye
Bowen Zhang
DiffM
443
72
0
31 Jul 2023
Graph Sampling-based Meta-Learning for Molecular Property Prediction
Graph Sampling-based Meta-Learning for Molecular Property PredictionInternational Joint Conference on Artificial Intelligence (IJCAI), 2023
Zhuang Xiang
Qiang Zhang
Bin Wu
Keyan Ding
Yin Fang
Hua-zeng Chen
181
20
0
29 Jun 2023
One shot learning based drivers head movement identification using a
  millimetre wave radar sensor
One shot learning based drivers head movement identification using a millimetre wave radar sensorIET radar, sonar & navigation (IET RSN), 2022
Hong Nhung Nguyen
Seongwook Lee
Tien-Tung Nguyen
Yong-Hwa Kim
119
10
0
31 May 2023
Transfer Learning for Power Outage Detection Task with Limited Training
  Data
Transfer Learning for Power Outage Detection Task with Limited Training Data
Olukunle O. Owolabi
53
3
0
28 May 2023
Molecule-Morphology Contrastive Pretraining for Transferable Molecular
  Representation
Molecule-Morphology Contrastive Pretraining for Transferable Molecular RepresentationbioRxiv (bioRxiv), 2023
Cuong Q. Nguyen
Dante A. Pertusi
K. Branson
AI4CE
172
15
0
27 Apr 2023
Context-enriched molecule representations improve few-shot drug
  discovery
Context-enriched molecule representations improve few-shot drug discoveryInternational Conference on Learning Representations (ICLR), 2023
Johannes Schimunek
Philipp Seidl
Lukas Friedrich
Daniel Kuhn
F. Rippmann
Sepp Hochreiter
Günter Klambauer
181
34
0
24 Apr 2023
Censoring chemical data to mitigate dual use risk
Censoring chemical data to mitigate dual use risk
Quintina Campbell
J. Herington
Andrew D. White
AAML
262
8
0
20 Apr 2023
A Comprehensive Survey on Deep Graph Representation Learning
A Comprehensive Survey on Deep Graph Representation LearningNeural Networks (Neural Netw.), 2023
Wei Ju
Zheng Fang
Yiyang Gu
Zequn Liu
Qingqing Long
...
Jingyang Yuan
Yusheng Zhao
Yifan Wang
Xiao Luo
Ming Zhang
GNNAI4TS
472
253
0
11 Apr 2023
Molecular Property Prediction by Semantic-invariant Contrastive Learning
Molecular Property Prediction by Semantic-invariant Contrastive Learning
Ziqiao Zhang
Ailin Xie
Jihong Guan
Shuigeng Zhou
108
10
0
13 Mar 2023
Enhancing Activity Prediction Models in Drug Discovery with the Ability
  to Understand Human Language
Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human LanguageInternational Conference on Machine Learning (ICML), 2023
Philipp Seidl
Andreu Vall
Sepp Hochreiter
Günter Klambauer
299
60
0
06 Mar 2023
Deep Learning Methods for Small Molecule Drug Discovery: A Survey
Deep Learning Methods for Small Molecule Drug Discovery: A SurveyIEEE Transactions on Artificial Intelligence (IEEE TAI), 2023
Wenhao Hu
Yingying Liu
Xuanyu Chen
Wenhao Chai
Hangyue Chen
Hongwei Wang
Gaoang Wang
288
17
0
01 Mar 2023
Implicit Geometry and Interaction Embeddings Improve Few-Shot Molecular
  Property Prediction
Implicit Geometry and Interaction Embeddings Improve Few-Shot Molecular Property Prediction
Christopher Fifty
Joseph M. Paggi
Ehsan Amid
J. Leskovec
R. Dror
AI4CE
229
1
0
04 Feb 2023
State of the Art and Potentialities of Graph-level Learning
State of the Art and Potentialities of Graph-level LearningACM Computing Surveys (ACM Comput. Surv.), 2023
Zhenyu Yang
Ge Zhang
Hongzhi Zhang
Jian Yang
Quan.Z Sheng
...
Charu C. Aggarwal
Hao Peng
Wenbin Hu
Edwin R. Hancock
Pietro Lio
GNNAI4CE
259
25
0
14 Jan 2023
Calibration and generalizability of probabilistic models on low-data
  chemical datasets with DIONYSUS
Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUSDigital Discovery (DD), 2022
Gary Tom
Riley J. Hickman
Aniket N. Zinzuwadia
A. Mohajeri
Benjamín Sánchez-Lengeling
A. Aspuru‐Guzik
188
22
0
03 Dec 2022
A Penalty-Based Method for Communication-Efficient Decentralized Bilevel
  Programming
A Penalty-Based Method for Communication-Efficient Decentralized Bilevel Programming
Parvin Nazari
Ahmad Mousavi
Davoud Ataee Tarzanagh
George Michailidis
369
5
0
08 Nov 2022
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