# Data Collaboration Analysis applied to Compound Datasets and the Introduction of Projection data to Non-IID settings

arXiv: https://arxiv.org/abs/2308.00280 · HTML: https://mlsanity.com/paper/2308.00280/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 19 of its 41 references that are in the map.
- First posted on arXiv 1 Aug 2023.

## Builds on (most cited first, 19 of 19)

- [Adam: A Method for Stochastic Optimization](https://mlsanity.com/paper/1412.6980/) (2014)
- [Distilling the Knowledge in a Neural Network](https://mlsanity.com/paper/1503.02531/) (2015)
- [Communication-Efficient Learning of Deep Networks from Decentralized Data](https://mlsanity.com/paper/1602.05629/) (2016)
- [UMAP: Uniform Manifold Approximation and Projection for Dimension Reduction](https://mlsanity.com/paper/1802.03426/) (2018)
- [Federated Learning with Non-IID Data](https://mlsanity.com/paper/1806.00582/) (2018)
- [MoleculeNet: A Benchmark for Molecular Machine Learning](https://mlsanity.com/paper/1703.00564/) (2017)
- [Ensemble Distillation for Robust Model Fusion in Federated Learning](https://mlsanity.com/paper/2006.07242/) (2020)
- [Federated Learning for Mobile Keyboard Prediction](https://mlsanity.com/paper/1811.03604/) (2018)
- [Federated Optimization: Distributed Machine Learning for On-Device Intelligence](https://mlsanity.com/paper/1610.02527/) (2016)
- [FedMD: Heterogenous Federated Learning via Model Distillation](https://mlsanity.com/paper/1910.03581/) (2019)
- [Federated Learning on Non-IID Data: A Survey](https://mlsanity.com/paper/2106.06843/) (2021)
- [Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development](https://mlsanity.com/paper/2102.09548/) (2021)
- [FedMix: Approximation of Mixup under Mean Augmented Federated Learning](https://mlsanity.com/paper/2107.00233/) (2021)
- [Federated Learning with GAN-based Data Synthesis for Non-IID Clients](https://mlsanity.com/paper/2206.05507/) (2022)
- [Interpretable collaborative data analysis on distributed data](https://mlsanity.com/paper/2011.04437/) (2020)
- [Accuracy and Privacy Evaluations of Collaborative Data Analysis](https://mlsanity.com/paper/2101.11144/) (2021)
- [Another Use of SMOTE for Interpretable Data Collaboration Analysis](https://mlsanity.com/paper/2208.12458/) (2022)
- [Non-readily identifiable data collaboration analysis for multiple datasets including personal information](https://mlsanity.com/paper/2208.14611/) (2022)
- [Federated Learning System without Model Sharing through Integration of Dimensional Reduced Data Representations](https://mlsanity.com/paper/2011.06803/) (2020)

## Built on by (most cited first, 1 of 1)

- [Data Collaboration Analysis with Orthonormal Basis Selection and Alignment](https://mlsanity.com/paper/2403.02780/) (2024)

## Abstract (arXiv)

Given the time and expense associated with bringing a drug to market, numerous studies have been conducted to predict the properties of compounds based on their structure using machine learning. Federated learning has been applied to compound datasets to increase their prediction accuracy while safeguarding potentially proprietary information. However, federated learning is encumbered by low accuracy in not identically and independently distributed (non-IID) settings, i.e., data partitioning has a large label bias, and is considered unsuitable for compound datasets, which tend to have large label bias. To address this limitation, we utilized an alternative method of distributed machine learning to chemical compound data from open sources, called data collaboration analysis (DC). We also proposed data collaboration analysis using projection data (DCPd), which is an improved method that utilizes auxiliary PubChem data. This improves the quality of individual user-side data transformations for the projection data for the creation of intermediate representations. The classification accuracy, i.e., area under the curve in the receiver operating characteristic curve (ROC-AUC) and AUC in the precision-recall curve (PR-AUC), of federated averaging (FedAvg), DC, and DCPd was compared for five compound datasets. We determined that the machine learning performance for non-IID settings was in the order of DCPd, DC, and FedAvg, although they were almost the same in identically and independently distributed (IID) settings. Moreover, the results showed that compared to other methods, DCPd exhibited a negligible decline in classification accuracy in experiments with different degrees of label bias. Thus, DCPd can address the low performance in non-IID settings, which is one of the challenges of federated learning.