Uncovering Neural Scaling Laws in Molecular Representation Learning

Uncovering Neural Scaling Laws in Molecular Representation Learning

15 September 2023

Dingshuo Chen

Zhixun Li

Qiang Liu

Liang Wang

Papers citing "Uncovering Neural Scaling Laws in Molecular Representation Learning"

18 / 18 papers shown

Title
MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra Liang Wang Shaozhen Liu Yu Rong Deli Zhao Qiang Liu Shu Wu Liang Wang MedIm 55 1 0 22 Feb 2025
Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular Property Prediction Liang Wang Qiang Liu Shaozhen Liu Xin Sun Shu Wu Liang Wang 29 0 0 02 Nov 2024
Pushing the Limits of All-Atom Geometric Graph Neural Networks: Pre-Training, Scaling and Zero-Shot Transfer Zihan Pengmei Zhengyuan Shen Zichen Wang Marcus Collins Huzefa Rangwala AI4CE 11 2 0 29 Oct 2024
GDeR: Safeguarding Efficiency, Balancing, and Robustness via Prototypical Graph Pruning Guibin Zhang Haonan Dong Yuchen Zhang Zhixun Li Dingshuo Chen Kai Wang Tianlong Chen Yuxuan Liang Dawei Cheng Kun Wang 19 2 0 17 Oct 2024
Rethinking Fair Graph Neural Networks from Re-balancing Zhixun Li Yushun Dong Qiang Liu Jeffrey Xu Yu 16 7 0 16 Jul 2024
GLBench: A Comprehensive Benchmark for Graph with Large Language Models Yuhan Li Peisong Wang Xiao Zhu Aochuan Chen Haiyun Jiang Deng Cai Victor Wai Kin Chan Jia Li 40 11 0 10 Jul 2024
Uni-Mol2: Exploring Molecular Pretraining Model at Scale Xiaohong Ji Zhen Wang Zhifeng Gao Hang Zheng Linfeng Zhang Guolin Ke Weinan E AI4CE 25 5 0 21 Jun 2024
Benchmarking Out-of-Distribution Generalization Capabilities of DNN-based Encoding Models for the Ventral Visual Cortex Spandan Madan Will Xiao Mingran Cao Hanspeter Pfister Margaret Livingstone Gabriel Kreiman OOD 37 0 0 16 Jun 2024
On the Scalability of GNNs for Molecular Graphs Maciej Sypetkowski Frederik Wenkel Farimah Poursafaei Nia Dickson Karush Suri Philip Fradkin Dominique Beaini GNN AI4CE 21 11 0 17 Apr 2024
Text-Guided Molecule Generation with Diffusion Language Model Haisong Gong Qiang Liu Shu Wu Liang Wang 19 12 0 20 Feb 2024
Position: Graph Foundation Models are Already Here Haitao Mao Zhikai Chen Wenzhuo Tang Jianan Zhao Yao Ma Tong Zhao Neil Shah Mikhail Galkin Jiliang Tang AI4CE 42 25 0 03 Feb 2024
A Systematic Survey of Chemical Pre-trained Models Jun-Xiong Xia Yanqiao Zhu Yuanqi Du Stan Z.Li AI4CE 44 50 0 29 Oct 2022
Scaling Laws For Deep Learning Based Image Reconstruction Tobit Klug Reinhard Heckel 49 9 0 27 Sep 2022
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs Yi-Lun Liao Tess E. Smidt 73 142 0 23 Jun 2022
Molecular Representation Learning via Heterogeneous Motif Graph Neural Networks Zhaoning Yu Hongyang Gao 21 38 0 01 Feb 2022
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 106 294 0 07 Oct 2021
Scaling Laws for Neural Language Models Jared Kaplan Sam McCandlish T. Henighan Tom B. Brown B. Chess R. Child Scott Gray Alec Radford Jeff Wu Dario Amodei 220 3,054 0 23 Jan 2020
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 152 1,748 0 02 Mar 2017