Transfer Learning across Different Chemical Domains: Virtual Screening of Organic Materials with Deep Learning Models Pretrained on Small Molecule and Chemical Reaction Data

Machine learning prediction of organic materials properties is an efficient virtual screening method ahead of more expensive screening methods. However, this approach has suffered from insufficient labeled data on organic materials to train state-of-the-art machine learning models. In this study, we demonstrate that drug-like small molecule and chemical reaction databases can be used to pretrain the BERT model for the virtual screening of organic materials. Among the BERT models fine-tuned by five virtual screening tasks on organic materials, the USPTO-SMILES pretrained BERT model had R2 > 0.90 for two tasks and R2 > 0.82 for one, which was generally superior to the same models pretrained by the small molecule or organic materials databases, as well as to the other three traditional machine learning models trained directly on the virtual screening task data. The superior performance of the USPTO-SMILES pretrained BERT model is due to the greater variety of organic building blocks in the USPTO database and the broader coverage of the chemical space. The even better performance of the BERT model pretrained externally from a chemical reaction database with additional sources of chemical reactions strengthens our proof of concept that transfer learning across different chemical domains is practical for the virtual screening of organic materials.

Independent Reinforcement Learning for Weakly Cooperative Multiagent Traffic Control Problem

The adaptive traffic signal control (ATSC) problem can be modeled as a multiagent cooperative game among urban intersections, where intersections cooperate to optimize their common goal. Recently, reinforcement learning (RL) has achieved marked successes in managing sequential decision making problems, which motivates us to apply RL in the ASTC problem. Here we use independent reinforcement learning (IRL) to solve a complex traffic cooperative control problem in this study. One of the largest challenges of this problem is that the observation information of intersection is typically partially observable, which limits the learning performance of IRL algorithms. To this, we model the traffic control problem as a partially observable weak cooperative traffic model (PO-WCTM) to optimize the overall traffic situation of a group of intersections. Different from a traditional IRL task that averages the returns of all agents in fully cooperative games, the learning goal of each intersection in PO-WCTM is to reduce the cooperative difficulty of learning, which is also consistent with the traffic environment hypothesis. We also propose an IRL algorithm called Cooperative Important Lenient Double DQN (CIL-DDQN), which extends Double DQN (DDQN) algorithm using two mechanisms: the forgetful experience mechanism and the lenient weight training mechanism. The former mechanism decreases the importance of experiences stored in the experience reply buffer, which deals with the problem of experience failure caused by the strategy change of other agents. The latter mechanism increases the weight experiences with high estimation and `leniently' trains the DDQN neural network, which improves the probability of the selection of cooperative joint strategies. Experimental results show that CIL-DDQN outperforms other methods in almost all performance indicators of the traffic control problem.

MUSE: Multi-Scale Temporal Features Evolution for Knowledge Tracing

Transformer based knowledge tracing model is an extensively studied problem in the field of computer-aided education. By integrating temporal features into the encoder-decoder structure, transformers can processes the exercise information and student response information in a natural way. However, current state-of-the-art transformer-based variants still share two limitations. First, extremely long temporal features cannot well handled as the complexity of self-attention mechanism is O(n2). Second, existing approaches track the knowledge drifts under fixed a window size, without considering different temporal-ranges. To conquer these problems, we propose MUSE, which is equipped with multi-scale temporal sensor unit, that takes either local or global temporal features into consideration. The proposed model is capable to capture the dynamic changes in users knowledge states at different temporal-ranges, and provides an efficient and powerful way to combine local and global features to make predictions. Our method won the 5-th place over 3,395 teams in the Riiid AIEd Challenge 2020.

SPIN: Structure-Preserving Inner Offset Network for Scene Text Recognition

Arbitrary text appearance poses a great challenge in scene text recognition tasks. Existing works mostly handle with the problem in consideration of the shape distortion, including perspective distortions, line curvature or other style variations. Therefore, methods based on spatial transformers are extensively studied. However, chromatic difficulties in complex scenes have not been paid much attention on. In this work, we introduce a new learnable geometric-unrelated module, the Structure-Preserving Inner Offset Network (SPIN), which allows the color manipulation of source data within the network. This differentiable module can be inserted before any recognition architecture to ease the downstream tasks, giving neural networks the ability to actively transform input intensity rather than the existing spatial rectification. It can also serve as a complementary module to known spatial transformations and work in both independent and collaborative ways with them. Extensive experiments show that the use of SPIN results in a significant improvement on multiple text recognition benchmarks compared to the state-of-the-arts.

Adversarial Seeded Sequence Growing for Weakly-Supervised Temporal Action Localization

Temporal action localization is an important yet challenging research topic due to its various applications. Since the frame-level or segment-level annotations of untrimmed videos require amounts of labor expenditure, studies on the weakly-supervised action detection have been springing up. However, most of existing frameworks rely on Class Activation Sequence (CAS) to localize actions by minimizing the video-level classification loss, which exploits the most discriminative parts of actions but ignores the minor regions. In this paper, we propose a novel weakly-supervised framework by adversarial learning of two modules for eliminating such demerits. Specifically, the first module is designed as a well-designed Seeded Sequence Growing (SSG) Network for progressively extending seed regions (namely the highly reliable regions initialized by a CAS-based framework) to their expected boundaries. The second module is a specific classifier for mining trivial or incomplete action regions, which is trained on the shared features after erasing the seeded regions activated by SSG. In this way, a whole network composed of these two modules can be trained in an adversarial manner. The goal of the adversary is to mine features that are difficult for the action classifier. That is, erasion from SSG will force the classifier to discover minor or even new action regions on the input feature sequence, and the classifier will drive the seeds to grow, alternately. At last, we could obtain the action locations and categories from the well-trained SSG and the classifier. Extensive experiments on two public benchmarks THUMOS'14 and ActivityNet1.3 demonstrate the impressive performance of our proposed method compared with the state-of-the-arts.

Segregated Temporal Assembly Recurrent Networks for Weakly Supervised Multiple Action Detection

This paper proposes a segregated temporal assembly recurrent (STAR) network for weakly-supervised multiple action detection. The model learns from untrimmed videos with only supervision of video-level labels and makes prediction of intervals of multiple actions. Specifically, we first assemble video clips according to class labels by an attention mechanism that learns class-variable attention weights and thus helps the noise relieving from background or other actions. Secondly, we build temporal relationship between actions by feeding the assembled features into an enhanced recurrent neural network. Finally, we transform the output of recurrent neural network into the corresponding action distribution. In order to generate more precise temporal proposals, we design a score term called segregated temporal gradient-weighted class activation mapping (ST-GradCAM) fused with attention weights. Experiments on THUMOS'14 and ActivityNet1.3 datasets show that our approach outperforms the state-of-the-art weakly-supervised method, and performs at par with the fully-supervised counterparts.

SCC-rFMQ Learning in Cooperative Markov Games with Continuous Actions

Although many reinforcement learning methods have been proposed for learning the optimal solutions in single-agent continuous-action domains, multiagent coordination domains with continuous actions have received relatively few investigations. In this paper, we propose an independent learner hierarchical method, named Sample Continuous Coordination with recursive Frequency Maximum Q-Value (SCC-rFMQ), which divides the cooperative problem with continuous actions into two layers. The first layer samples a finite set of actions from the continuous action spaces by a re-sampling mechanism with variable exploratory rates, and the second layer evaluates the actions in the sampled action set and updates the policy using a reinforcement learning cooperative method. By constructing cooperative mechanisms at both levels, SCC-rFMQ can handle cooperative problems in continuous action cooperative Markov games effectively. The effectiveness of SCC-rFMQ is experimentally demonstrated on two well-designed games, i.e., a continuous version of the climbing game and a cooperative version of the boat problem. Experimental results show that SCC-rFMQ outperforms other reinforcement learning algorithms.

SA-IGA: A Multiagent Reinforcement Learning Method Towards Socially Optimal Outcomes

In multiagent environments, the capability of learning is important for an agent to behave appropriately in face of unknown opponents and dynamic environment. From the system designer's perspective, it is desirable if the agents can learn to coordinate towards socially optimal outcomes, while also avoiding being exploited by selfish opponents. To this end, we propose a novel gradient ascent based algorithm (SA-IGA) which augments the basic gradient-ascent algorithm by incorporating social awareness into the policy update process. We theoretically analyze the learning dynamics of SA-IGA using dynamical system theory and SA-IGA is shown to have linear dynamics for a wide range of games including symmetric games. The learning dynamics of two representative games (the prisoner's dilemma game and the coordination game) are analyzed in details. Based on the idea of SA-IGA, we further propose a practical multiagent learning algorithm, called SA-PGA, based on Q-learning update rule. Simulation results show that SA-PGA agent can achieve higher social welfare than previous social-optimality oriented Conditional Joint Action Learner (CJAL) and also is robust against individually rational opponents by reaching Nash equilibrium solutions.

Kinematics, workspace and singularity analysis of a multi-mode parallel robot

A family of reconfigurable parallel robots can change motion modes by passing through constraint singularities by locking and releasing some passive joints of the robot. This paper is about the kinematics, the workspace and singularity analysis of a 3-PRPiR parallel robot involving lockable Pi and R (revolute) joints. Here a Pi joint may act as a 1-DOF planar parallelogram if its lock-able P (prismatic) joint is locked or a 2-DOF RR serial chain if its lockable P joint is released. The operation modes of the robot include a 3T operation modes to three 2T1R operation modes with two different directions of the rotation axis of the moving platform. The inverse kinematics and forward kinematics of the robot in each operation modes are dealt with in detail. The workspace analysis of the robot allow us to know the regions of the workspace that the robot can reach in each operation mode. A prototype built at Heriot-Watt University is used to illustrate the results of this work.