Machine learning enables long time scale molecular photodynamics simulations

Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method based on machine learning to overcome this bottleneck and enable accurate photodynamics on nanosecond time scales, which are otherwise out of reach with contemporary approaches. Instead of expensive quantum chemistry during molecular dynamics simulations, we use deep neural networks to learn the relationship between a molecular geometry and its high-dimensional electronic properties. As an example, the time evolution of the methylenimmonium cation for one nanosecond is used to demonstrate that machine learning algorithms can outperform standard excited-state molecular dynamics approaches in their computational efficiency while delivering the same accuracy.

PALMAR: Towards Adaptive Multi-inhabitant Activity Recognition in Point-Cloud Technology

With the advancement of deep neural networks and computer vision-based Human Activity Recognition, employment of Point-Cloud Data technologies (LiDAR, mmWave) has seen a lot interests due to its privacy preserving nature. Given the high promise of accurate PCD technologies, we develop, PALMAR, a multiple-inhabitant activity recognition system by employing efficient signal processing and novel machine learning techniques to track individual person towards developing an adaptive multi-inhabitant tracking and HAR system. More specifically, we propose (i) a voxelized feature representation-based real-time PCD fine-tuning method, (ii) efficient clustering (DBSCAN and BIRCH), Adaptive Order Hidden Markov Model based multi-person tracking and crossover ambiguity reduction techniques and (iii) novel adaptive deep learning-based domain adaptation technique to improve the accuracy of HAR in presence of data scarcity and diversity (device, location and population diversity). We experimentally evaluate our framework and systems using (i) a real-time PCD collected by three devices (3D LiDAR and 79 GHz mmWave) from 6 participants, (ii) one publicly available 3D LiDAR activity data (28 participants) and (iii) an embedded hardware prototype system which provided promising HAR performances in multi-inhabitants (96%) scenario with a 63% improvement of multi-person tracking than state-of-art framework without losing significant system performances in the edge computing device.

Multi-Task Time Series Analysis applied to Drug Response Modelling

Time series models such as dynamical systems are frequently fitted to a cohort of data, ignoring variation between individual entities such as patients. In this paper we show how these models can be personalised to an individual level while retaining statistical power, via use of multi-task learning (MTL). To our knowledge this is a novel development of MTL which applies to time series both with and without control inputs. The modelling framework is demonstrated on a physiological drug response problem which results in improved predictive accuracy and uncertainty estimation over existing state-of-the-art models.

QUINT: Node embedding using network hashing

Representation learning using network embedding has received tremendous attention due to its efficacy to solve downstream tasks. Popular embedding methods (such as deepwalk, node2vec, LINE) are based on a neural architecture, thus unable to scale on large networks both in terms of time and space usage. Recently, we proposed BinSketch, a sketching technique for compressing binary vectors to binary vectors. In this paper, we show how to extend BinSketch and use it for network hashing. Our proposal named QUINT is built upon BinSketch, and it embeds nodes of a sparse network onto a low-dimensional space using simple bi-wise operations. QUINT is the first of its kind that provides tremendous gain in terms of speed and space usage without compromising much on the accuracy of the downstream tasks. Extensive experiments are conducted to compare QUINT with seven state-of-the-art network embedding methods for two end tasks - link prediction and node classification. We observe huge performance gain for QUINT in terms of speedup (up to 7000x) and space saving (up to 800x) due to its bit-wise nature to obtain node embedding. Moreover, QUINT is a consistent top-performer for both the tasks among the baselines across all the datasets. Our empirical observations are backed by rigorous theoretical analysis to justify the effectiveness of QUINT. In particular, we prove that QUINT retains enough structural information which can be used further to approximate many topological properties of networks with high confidence.

DAN: Decentralized Attention-based Neural Network to Solve the MinMax Multiple Traveling Salesman Problem

The multiple traveling salesman problem (mTSP) is a well-known NP-hard problem with numerous real-world applications. In particular, this work addresses MinMax mTSP, where the objective is to minimize the max tour length (sum of Euclidean distances) among all agents. The mTSP is normally considered as a combinatorial optimization problem, but due to its computational complexity, search-based exact and heuristic algorithms become inefficient as the number of cities increases. Encouraged by the recent developments in deep reinforcement learning (dRL), this work considers the mTSP as a cooperative task and introduces a decentralized attention-based neural network method to solve the MinMax mTSP, named DAN. In DAN, agents learn fully decentralized policies to collaboratively construct a tour, by predicting the future decisions of other agents. Our model relies on the Transformer architecture, and is trained using multi-agent RL with parameter sharing, which provides natural scalability to the numbers of agents and cities. We experimentally demonstrate our model on small- to large-scale mTSP instances, which involve 50 to 1000 cities and 5 to 20 agents, and compare against state-of-the-art baselines. For small-scale problems (fewer than 100 cities), DAN is able to closely match the performance of the best solver available (OR Tools, a meta-heuristic solver) given the same computation time budget. In larger-scale instances, DAN outperforms both conventional and dRL-based solvers, while keeping computation times low, and exhibits enhanced collaboration among agents.

Complexity-aware Adaptive Training and Inference for Edge-Cloud Distributed AI Systems

The ubiquitous use of IoT and machine learning applications is creating large amounts of data that require accurate and real-time processing. Although edge-based smart data processing can be enabled by deploying pretrained models, the energy and memory constraints of edge devices necessitate distributed deep learning between the edge and the cloud for complex data. In this paper, we propose a distributed AI system to exploit both the edge and the cloud for training and inference. We propose a new architecture, MEANet, with a main block, an extension block, and an adaptive block for the edge. The inference process can terminate at either the main block, the extension block, or the cloud. The MEANet is trained to categorize inputs into easy/hard/complex classes. The main block identifies instances of easy/hard classes and classifies easy classes with high confidence. Only data with high probabilities of belonging to hard classes would be sent to the extension block for prediction. Further, only if the neural network at the edge shows low confidence in the prediction, the instance is considered complex and sent to the cloud for further processing. The training technique lends to the majority of inference on edge devices while going to the cloud only for a small set of complex jobs, as determined by the edge. The performance of the proposed system is evaluated via extensive experiments using modified models of ResNets and MobileNetV2 on CIFAR-100 and ImageNet datasets. The results show that the proposed distributed model has improved accuracy and energy consumption, indicating its capacity to adapt.

Zero-Round Active Learning

Active learning (AL) aims at reducing labeling effort by identifying the most valuable unlabeled data points from a large pool. Traditional AL frameworks have two limitations: First, they perform data selection in a multi-round manner, which is time-consuming and impractical. Second, they usually assume that there are a small amount of labeled data points available in the same domain as the data in the unlabeled pool. Recent work proposes a solution for one-round active learning based on data utility learning and optimization, which fixes the first issue but still requires the initially labeled data points in the same domain. In this paper, we propose $\mathrm{D^2ULO}$ as a solution that solves both issues. Specifically, $\mathrm{D^2ULO}$ leverages the idea of domain adaptation (DA) to train a data utility model which can effectively predict the utility for any given unlabeled data in the target domain once labeled. The trained data utility model can then be used to select high-utility data and at the same time, provide an estimate for the utility of the selected data. Our algorithm does not rely on any feedback from annotators in the target domain and hence, can be used to perform zero-round active learning or warm-start existing multi-round active learning strategies. Our experiments show that $\mathrm{D^2ULO}$ outperforms the existing state-of-the-art AL strategies equipped with domain adaptation over various domain shift settings (e.g., real-to-real data and synthetic-to-real data). Particularly, $\mathrm{D^2ULO}$ is applicable to the scenario where source and target labels have mismatches, which is not supported by the existing works.

Multi-View Spatial-Temporal Graph Convolutional Networks with Domain Generalization for Sleep Stage Classification

Sleep stage classification is essential for sleep assessment and disease diagnosis. Although previous attempts to classify sleep stages have achieved high classification performance, several challenges remain open: 1) How to effectively utilize time-varying spatial and temporal features from multi-channel brain signals remains challenging. Prior works have not been able to fully utilize the spatial topological information among brain regions. 2) Due to the many differences found in individual biological signals, how to overcome the differences of subjects and improve the generalization of deep neural networks is important. 3) Most deep learning methods ignore the interpretability of the model to the brain. To address the above challenges, we propose a multi-view spatial-temporal graph convolutional networks (MSTGCN) with domain generalization for sleep stage classification. Specifically, we construct two brain view graphs for MSTGCN based on the functional connectivity and physical distance proximity of the brain regions. The MSTGCN consists of graph convolutions for extracting spatial features and temporal convolutions for capturing the transition rules among sleep stages. In addition, attention mechanism is employed for capturing the most relevant spatial-temporal information for sleep stage classification. Finally, domain generalization and MSTGCN are integrated into a unified framework to extract subject-invariant sleep features. Experiments on two public datasets demonstrate that the proposed model outperforms the state-of-the-art baselines.

Rethinking Perturbations in Encoder-Decoders for Fast Training

We often use perturbations to regularize neural models. For neural encoder-decoders, previous studies applied the scheduled sampling (Bengio et al., 2015) and adversarial perturbations (Sato et al., 2019) as perturbations but these methods require considerable computational time. Thus, this study addresses the question of whether these approaches are efficient enough for training time. We compare several perturbations in sequence-to-sequence problems with respect to computational time. Experimental results show that the simple techniques such as word dropout (Gal and Ghahramani, 2016) and random replacement of input tokens achieve comparable (or better) scores to the recently proposed perturbations, even though these simple methods are faster. Our code is publicly available at https://github.com/takase/rethink_perturbations.

Offline Meta-Reinforcement Learning with Online Self-Supervision

Meta-reinforcement learning (RL) can meta-train policies that adapt to new tasks with orders of magnitude less data than standard RL, but meta-training itself is costly and time-consuming. If we can meta-train on offline data, then we can reuse the same static dataset, labeled once with rewards for different tasks, to meta-train policies that adapt to a variety of new tasks at meta-test time. Although this capability would make meta-RL a practical tool for real-world use, offline meta-RL presents additional challenges beyond online meta-RL or standard offline RL settings. Meta-RL learns an exploration strategy that collects data for adapting, and also meta-trains a policy that quickly adapts to data from a new task. Since this policy was meta-trained on a fixed, offline dataset, it might behave unpredictably when adapting to data collected by the learned exploration strategy, which differs systematically from the offline data and thus induces distributional shift. We do not want to remove this distributional shift by simply adopting a conservative exploration strategy, because learning an exploration strategy enables an agent to collect better data for faster adaptation. Instead, we propose a hybrid offline meta-RL algorithm, which uses offline data with rewards to meta-train an adaptive policy, and then collects additional unsupervised online data, without any reward labels to bridge this distribution shift. By not requiring reward labels for online collection, this data can be much cheaper to collect. We compare our method to prior work on offline meta-RL on simulated robot locomotion and manipulation tasks and find that using additional unsupervised online data collection leads to a dramatic improvement in the adaptive capabilities of the meta-trained policies, matching the performance of fully online meta-RL on a range of challenging domains that require generalization to new tasks.