Optimizing FPGA-based Accelerator Design for Large-Scale Molecular Similarity Search

Molecular similarity search has been widely used in drug discovery to identify structurally similar compounds from large molecular databases rapidly. With the increasing size of chemical libraries, there is growing interest in the efficient acceleration of large-scale similarity search. Existing works mainly focus on CPU and GPU to accelerate the computation of the Tanimoto coefficient in measuring the pairwise similarity between different molecular fingerprints. In this paper, we propose and optimize an FPGA-based accelerator design on exhaustive and approximate search algorithms. On exhaustive search using BitBound & folding, we analyze the similarity cutoff and folding level relationship with search speedup and accuracy, and propose a scalable on-the-fly query engine on FPGAs to reduce the resource utilization and pipeline interval. We achieve a 450 million compounds-per-second processing throughput for a single query engine. On approximate search using hierarchical navigable small world (HNSW), a popular algorithm with high recall and query speed. We propose an FPGA-based graph traversal engine to utilize a high throughput register array based priority queue and fine-grained distance calculation engine to increase the processing capability. Experimental results show that the proposed FPGA-based HNSW implementation has a 103385 query per second (QPS) on the Chembl database with 0.92 recall and achieves a 35x speedup than the existing CPU implementation on average. To the best of our knowledge, our FPGA-based implementation is the first attempt to accelerate molecular similarity search algorithms on FPGA and has the highest performance among existing approaches.

Exploration of Quantum Neural Architecture by Mixing Quantum Neuron Designs

With the constant increase of the number of quantum bits (qubits) in the actual quantum computers, implementing and accelerating the prevalent deep learning on quantum computers are becoming possible. Along with this trend, there emerge quantum neural architectures based on different designs of quantum neurons. A fundamental question in quantum deep learning arises: what is the best quantum neural architecture? Inspired by the design of neural architectures for classical computing which typically employs multiple types of neurons, this paper makes the very first attempt to mix quantum neuron designs to build quantum neural architectures. We observe that the existing quantum neuron designs may be quite different but complementary, such as neurons from variation quantum circuits (VQC) and Quantumflow. More specifically, VQC can apply real-valued weights but suffer from being extended to multiple layers, while QuantumFlow can build a multi-layer network efficiently, but is limited to use binary weights. To take their respective advantages, we propose to mix them together and figure out a way to connect them seamlessly without additional costly measurement. We further investigate the design principles to mix quantum neurons, which can provide guidance for quantum neural architecture exploration in the future. Experimental results demonstrate that the identified quantum neural architectures with mixed quantum neurons can achieve 90.62% of accuracy on the MNIST dataset, compared with 52.77% and 69.92% on the VQC and QuantumFlow, respectively.

Can Noise on Qubits Be Learned in Quantum Neural Network? A Case Study on QuantumFlow

In the noisy intermediate-scale quantum (NISQ) era, one of the key questions is how to deal with the high noise level existing in physical quantum bits (qubits). Quantum error correction is promising but requires an extensive number (e.g., over 1,000) of physical qubits to create one perfect qubit, exceeding the capacity of the existing quantum computers. This paper aims to tackle the noise issue from another angle: instead of creating perfect qubits for general quantum algorithms, we investigate the potential to mitigate the noise issue for dedicate algorithms. Specifically, this paper targets quantum neural network (QNN), and proposes to learn the errors in the training phase, so that the identified QNN model can be resilient to noise. As a result, the implementation of QNN needs no or a small number of additional physical qubits, which is more realistic for the near-term quantum computers. To achieve this goal, an application-specific compiler is essential: on the one hand, the error cannot be learned if the mapping from logical qubits to physical qubits exists randomness; on the other hand, the compiler needs to be efficient so that the lengthy training procedure can be completed in a reasonable time. In this paper, we utilize the recent QNN framework, QuantumFlow, as a case study. Experimental results show that the proposed approach can optimize QNN models for different errors in qubits, achieving up to 28% accuracy improvement compared with the model obtained by the error-agnostic training.

Enabling On-Device Self-Supervised Contrastive Learning With Selective Data Contrast

After a model is deployed on edge devices, it is desirable for these devices to learn from unlabeled data to continuously improve accuracy. Contrastive learning has demonstrated its great potential in learning from unlabeled data. However, the online input data are usually none independent and identically distributed (non-iid) and storages of edge devices are usually too limited to store enough representative data from different data classes. We propose a framework to automatically select the most representative data from the unlabeled input stream, which only requires a small data buffer for dynamic learning. Experiments show that accuracy and learning speed are greatly improved.

Personalized Deep Learning for Ventricular Arrhythmias Detection on Medical IoT Systems

Life-threatening ventricular arrhythmias (VA) are the leading cause of sudden cardiac death (SCD), which is the most significant cause of natural death in the US. The implantable cardioverter defibrillator (ICD) is a small device implanted to patients under high risk of SCD as a preventive treatment. The ICD continuously monitors the intracardiac rhythm and delivers shock when detecting the life-threatening VA. Traditional methods detect VA by setting criteria on the detected rhythm. However, those methods suffer from a high inappropriate shock rate and require a regular follow-up to optimize criteria parameters for each ICD recipient. To ameliorate the challenges, we propose the personalized computing framework for deep learning based VA detection on medical IoT systems. The system consists of intracardiac and surface rhythm monitors, and the cloud platform for data uploading, diagnosis, and CNN model personalization. We equip the system with real-time inference on both intracardiac and surface rhythm monitors. To improve the detection accuracy, we enable the monitors to detect VA collaboratively by proposing the cooperative inference. We also introduce the CNN personalization for each patient based on the computing framework to tackle the unlabeled and limited rhythm data problem. When compared with the traditional detection algorithm, the proposed method achieves comparable accuracy on VA rhythm detection and 6.6% reduction in inappropriate shock rate, while the average inference latency is kept at 71ms.

Enabling On-Device CNN Training by Self-Supervised Instance Filtering and Error Map Pruning

This work aims to enable on-device training of convolutional neural networks (CNNs) by reducing the computation cost at training time. CNN models are usually trained on high-performance computers and only the trained models are deployed to edge devices. But the statically trained model cannot adapt dynamically in a real environment and may result in low accuracy for new inputs. On-device training by learning from the real-world data after deployment can greatly improve accuracy. However, the high computation cost makes training prohibitive for resource-constrained devices. To tackle this problem, we explore the computational redundancies in training and reduce the computation cost by two complementary approaches: self-supervised early instance filtering on data level and error map pruning on the algorithm level. The early instance filter selects important instances from the input stream to train the network and drops trivial ones. The error map pruning further prunes out insignificant computations when training with the selected instances. Extensive experiments show that the computation cost is substantially reduced without any or with marginal accuracy loss. For example, when training ResNet-110 on CIFAR-10, we achieve 68% computation saving while preserving full accuracy and 75% computation saving with a marginal accuracy loss of 1.3%. Aggressive computation saving of 96% is achieved with less than 0.1% accuracy loss when quantization is integrated into the proposed approaches. Besides, when training LeNet on MNIST, we save 79% computation while boosting accuracy by 0.2%.

Intermittent Inference with Nonuniformly Compressed Multi-Exit Neural Network for Energy Harvesting Powered Devices

This work aims to enable persistent, event-driven sensing and decision capabilities for energy-harvesting (EH)-powered devices by deploying lightweight DNNs onto EH-powered devices. However, harvested energy is usually weak and unpredictable and even lightweight DNNs take multiple power cycles to finish one inference. To eliminate the indefinite long wait to accumulate energy for one inference and to optimize the accuracy, we developed a power trace-aware and exit-guided network compression algorithm to compress and deploy multi-exit neural networks to EH-powered microcontrollers (MCUs) and select exits during execution according to available energy. The experimental results show superior accuracy and latency compared with state-of-the-art techniques.