2.3CHEM-PHNov 30, 2023
Transfer Learning across Different Chemical Domains: Virtual Screening of Organic Materials with Deep Learning Models Pretrained on Small Molecule and Chemical Reaction DataChengwei Zhang, Yushuang Zhai, Ziyang Gong et al.
Machine learning is becoming a preferred method for the virtual screening of organic materials due to its cost-effectiveness over traditional computationally demanding techniques. However, the scarcity of labeled data for organic materials poses a significant challenge for training advanced machine learning models. This study showcases the potential of utilizing databases of drug-like small molecules and chemical reactions to pretrain the BERT model, enhancing its performance in the virtual screening of organic materials. By fine-tuning the BERT models with data from five virtual screening tasks, the version pretrained with the USPTO-SMILES dataset achieved R2 scores exceeding 0.94 for three tasks and over 0.81 for two others. This performance surpasses that of models pretrained on the small molecule or organic materials databases and outperforms three traditional machine learning models trained directly on virtual screening data. The success of the USPTO-SMILES pretrained BERT model can be attributed to the diverse array of organic building blocks in the USPTO database, offering a broader exploration of the chemical space. The study further suggests that accessing a reaction database with a wider range of reactions than the USPTO could further enhance model performance. Overall, this research validates the feasibility of applying transfer learning across different chemical domains for the efficient virtual screening of organic materials.
12.9CLDec 5, 2024
Representation Purification for End-to-End Speech TranslationChengwei Zhang, Yue Zhou, Rui Zhao et al.
Speech-to-text translation (ST) is a cross-modal task that involves converting spoken language into text in a different language. Previous research primarily focused on enhancing speech translation by facilitating knowledge transfer from machine translation, exploring various methods to bridge the gap between speech and text modalities. Despite substantial progress made, factors in speech that are not relevant to translation content, such as timbre and rhythm, often limit the efficiency of knowledge transfer. In this paper, we conceptualize speech representation as a combination of content-agnostic and content-relevant factors. We examine the impact of content-agnostic factors on translation performance through preliminary experiments and observe a significant performance deterioration when content-agnostic perturbations are introduced to speech signals. To address this issue, we propose a \textbf{S}peech \textbf{R}epresentation \textbf{P}urification with \textbf{S}upervision \textbf{E}nhancement (SRPSE) framework, which excludes the content-agnostic components within speech representations to mitigate their negative impact on ST. Experiments on MuST-C and CoVoST-2 datasets demonstrate that SRPSE significantly improves translation performance across all translation directions in three settings and achieves preeminent performance under a \textit{transcript-free} setting.
Independent Reinforcement Learning for Weakly Cooperative Multiagent Traffic Control ProblemChengwei Zhang, Shan Jin, Wanli Xue et al.
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.
1.7ROMay 16, 2017
Kinematics, workspace and singularity analysis of a multi-mode parallel robotDamien Chablat, Xianwen Kong, Chengwei Zhang
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.