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.

Pre-training strategies and datasets for facial representation learning

What is the best way to learn a universal face representation? Recent work on Deep Learning in the area of face analysis has focused on supervised learning for specific tasks of interest (e.g. face recognition, facial landmark localization etc.) but has overlooked the overarching question of how to find a facial representation that can be readily adapted to several facial analysis tasks and datasets. To this end, we make the following 4 contributions: (a) we introduce, for the first time, a comprehensive evaluation benchmark for facial representation learning consisting of 5 important face analysis tasks. (b) We systematically investigate two ways of large-scale representation learning applied to faces: supervised and unsupervised pre-training. Importantly, we focus our evaluations on the case of few-shot facial learning. (c) We investigate important properties of the training datasets including their size and quality (labelled, unlabelled or even uncurated). (d) To draw our conclusions, we conducted a very large number of experiments. Our main two findings are: (1) Unsupervised pre-training on completely in-the-wild, uncurated data provides consistent and, in some cases, significant accuracy improvements for all facial tasks considered. (2) Many existing facial video datasets seem to have a large amount of redundancy. We will release code, pre-trained models and data to facilitate future research.

Practical Guide of Using Kendalls {tau} in the Context of Forecasting Critical Transitions

Recent studies demonstrate that trends in indicators extracted from measured time series can indicate approaching to an impending transition. Kendalls {tau} coefficient is often used to study the trend of statistics related to the critical slowing down phenomenon and other methods to forecast critical transitions. Because statistics are estimated from time series, the values of Kendalls {tau} are affected by parameters such as window size, sample rate and length of the time series, resulting in challenges and uncertainties in interpreting results. In this study, we examine the effects of different parameters on the distribution of the trend obtained from Kendalls {tau}, and provide insights into how to choose these parameters. We also suggest the use of the non-parametric Mann-Kendall test to evaluate the significance of a Kendalls {tau} value. The non-parametric test is computationally much faster compared to the traditional parametric ARMA test.

MobiFace: A Novel Dataset for Mobile Face Tracking in the Wild

Face tracking serves as the crucial initial step in mobile applications trying to analyse target faces over time in mobile settings. However, this problem has received little attention, mainly due to the scarcity of dedicated face tracking benchmarks. In this work, we introduce MobiFace, the first dataset for single face tracking in mobile situations. It consists of 80 unedited live-streaming mobile videos captured by 70 different smartphone users in fully unconstrained environments. Over $95K$ bounding boxes are manually labelled. The videos are carefully selected to cover typical smartphone usage. The videos are also annotated with 14 attributes, including 6 newly proposed attributes and 8 commonly seen in object tracking. 36 state-of-the-art trackers, including facial landmark trackers, generic object trackers and trackers that we have fine-tuned or improved, are evaluated. The results suggest that mobile face tracking cannot be solved through existing approaches. In addition, we show that fine-tuning on the MobiFace training data significantly boosts the performance of deep learning-based trackers, suggesting that MobiFace captures the unique characteristics of mobile face tracking. Our goal is to offer the community a diverse dataset to enable the design and evaluation of mobile face trackers. The dataset, annotations and the evaluation server will be on url{https://mobiface.github.io/}.

An Adversarial Neuro-Tensorial Approach For Learning Disentangled Representations

Several factors contribute to the appearance of an object in a visual scene, including pose, illumination, and deformation, among others. Each factor accounts for a source of variability in the data, while the multiplicative interactions of these factors emulate the entangled variability, giving rise to the rich structure of visual object appearance. Disentangling such unobserved factors from visual data is a challenging task, especially when the data have been captured in uncontrolled recording conditions (also referred to as in-the-wild) and label information is not available. In this paper, we propose the first unsupervised deep learning method (with pseudo-supervision) for disentangling multiple latent factors of variation in face images captured in-the-wild. To this end, we propose a deep latent variable model, where the multiplicative interactions of multiple latent factors of variation are explicitly modelled by means of multilinear (tensor) structure. We demonstrate that the proposed approach indeed learns disentangled representations of facial expressions and pose, which can be used in various applications, including face editing, as well as 3D face reconstruction and classification of facial expression, identity and pose.