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Register a new userFederated Learning of Molecular Properties in a Heterogeneous Setting
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Chemistry research has both high material and computational costs to conduct experiments. Institutions thus consider chemical data to be valuable and there have been few efforts to construct large public datasets for machine learning. Another challenge is that different intuitions are interested in different classes of molecules, creating heterogeneous data that cannot be easily joined by conventional distributed training. In this work, we introduce federated heterogeneous molecular learning to address these challenges. Federated learning allows end-users to build a global model collaboratively while preserving the training data distributed over isolated clients. Due to the lack of related research, we first simulate a federated heterogeneous benchmark called FedChem. FedChem is constructed by jointly performing scaffold splitting and Latent Dirichlet Allocation on existing datasets. Our results on FedChem show that significant learning challenges arise when working with heterogeneous molecules. We then propose a method to alleviate the problem, namely Federated Learning by Instance reweighTing (FLIT). FLIT can align the local training across heterogeneous clients by improving the performance for uncertain samples. Comprehensive experiments conducted on our new benchmark FedChem validate the advantages of this method over other federated learning schemes. FedChem should enable a new type of collaboration for improving AI in chemistry that mitigates concerns about valuable chemical data.
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Federated learning learns from scattered data by fusing collaborative models from local nodes. However, due to chaotic information distribution, the model fusion may suffer from structural misalignment with regard to unmatched parameters. In this work, we propose a novel federated learning framework to resolve this issue by establishing a firm structure-information alignment across collaborative models. Specifically, we design a feature-oriented regulation method ({$Psi$-Net}) to ensure explicit feature information allocation in different neural network structures. Applying this regulating method to collaborative models, matchable structures with similar feature information can be initialized at the very early training stage. During the federated learning process under either IID or non-IID scenarios, dedicated collaboration schemes further guarantee ordered information distribution with definite structure matching, so as the comprehensive model alignment. Eventually, this framework effectively enhances the federated learning applicability to extensive heterogeneous settings, while providing excellent convergence speed, accuracy, and computation/communication efficiency.
The heterogeneity across devices usually hinders the optimization convergence and generalization performance of federated learning (FL) when the aggregation of devices knowledge occurs in the gradient space. For example, devices may differ in terms of data distribution, network latency, input/output space, and/or model architecture, which can easily lead to the misalignment of their local gradients. To improve the tolerance to heterogeneity, we propose a novel federated prototype learning (FedProto) framework in which the devices and server communicate the class prototypes instead of the gradients. FedProto aggregates the local prototypes collected from different devices, and then sends the global prototypes back to all devices to regularize the training of local models. The training on each device aims to minimize the classification error on the local data while keeping the resulting local prototypes sufficiently close to the corresponding global ones. Through experiments, we propose a benchmark setting tailored for heterogeneous FL, with FedProto outperforming several recent FL approaches on multiple datasets.
Federated learning involves training machine learning models over devices or data silos, such as edge processors or data warehouses, while keeping the data local. Training in heterogeneous and potentially massive networks introduces bias into the system, which is originated from the non-IID data and the low participation rate in reality. In this paper, we propose Elastic Federated Learning (EFL), an unbiased algorithm to tackle the heterogeneity in the system, which makes the most informative parameters less volatile during training, and utilizes the incomplete local updates. It is an efficient and effective algorithm that compresses both upstream and downstream communications. Theoretically, the algorithm has convergence guarantee when training on the non-IID data at the low participation rate. Empirical experiments corroborate the competitive performance of EFL framework on the robustness and the efficiency.
Federated Learning (FL) is a novel distributed machine learning which allows thousands of edge devices to train model locally without uploading data concentrically to the server. But since real federated settings are resource-constrained, FL is encountered with systems heterogeneity which causes a lot of stragglers directly and then leads to significantly accuracy reduction indirectly. To solve the problems caused by systems heterogeneity, we introduce a novel self-adaptive federated framework FedSAE which adjusts the training task of devices automatically and selects participants actively to alleviate the performance degradation. In this work, we 1) propose FedSAE which leverages the complete information of devices historical training tasks to predict the affordable training workloads for each device. In this way, FedSAE can estimate the reliability of each device and self-adaptively adjust the amount of training load per client in each round. 2) combine our framework with Active Learning to self-adaptively select participants. Then the framework accelerates the convergence of the global model. In our framework, the server evaluates devices value of training based on their training loss. Then the server selects those clients with bigger value for the global model to reduce communication overhead. The experimental result indicates that in a highly heterogeneous system, FedSAE converges faster than FedAvg, the vanilla FL framework. Furthermore, FedSAE outperforms than FedAvg on several federated datasets - FedSAE improves test accuracy by 26.7% and reduces stragglers by 90.3% on average.
Molecular machine learning has been maturing rapidly over the last few years. Improved methods and the presence of larger datasets have enabled machine learning algorithms to make increasingly accurate predictions about molecular properties. However, algorithmic progress has been limited due to the lack of a standard benchmark to compare the efficacy of proposed methods; most new algorithms are benchmarked on different datasets making it challenging to gauge the quality of proposed methods. This work introduces MoleculeNet, a large scale benchmark for molecular machine learning. MoleculeNet curates multiple public datasets, establishes metrics for evaluation, and offers high quality open-source implementations of multiple previously proposed molecular featurization and learning algorithms (released as part of the DeepChem open source library). MoleculeNet benchmarks demonstrate that learnable representations are powerful tools for molecular machine learning and broadly offer the best performance. However, this result comes with caveats. Learnable representations still struggle to deal with complex tasks under data scarcity and highly imbalanced classification. For quantum mechanical and biophysical datasets, the use of physics-aware featurizations can be more important than choice of particular learning algorithm.
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