Predictions of photophysical properties of phosphorescent platinum(II) complexes based on ensemble machine learning approach

Phosphorescent metal complexes have been under intense investigations as emissive dopants for energy efficient organic light emitting diodes (OLEDs). Among them, cyclometalated Pt(II) complexes are widespread triplet emitters with color-tunable emissions. To render their practical applications as OLED emitters, it is in great need to develop Pt(II) complexes with high radiative decay rate constant ($k_r$) and photoluminescence (PL) quantum yield. Thus, an efficient and accurate prediction tool is highly desirable. Here, we develop a general protocol for accurate predictions of emission wavelength, radiative decay rate constant, and PL quantum yield for phosphorescent Pt(II) emitters based on the combination of first-principles quantum mechanical method, machine learning (ML) and experimental calibration. A new dataset concerning phosphorescent Pt(II) emitters is constructed, with more than two hundred samples collected from the literature. Features containing pertinent electronic properties of the complexes are chosen. Our results demonstrate that ensemble learning models combined with stacking-based approaches exhibit the best performance, where the values of squared correlation coefficients ($R^2$), mean absolute error (MAE), and root mean square error (RMSE) are 0.96, 7.21 nm and 13.00 nm for emission wavelength prediction, and 0.81, 0.11 and 0.15 for PL quantum yield prediction. For radiative decay rate constant ($k_r$), the obtained value of $R^2$ is 0.67 while MAE and RMSE are 0.21 and 0.25 (both in log scale), respectively. The accuracy of the protocol is further confirmed using 24 recently reported Pt(II) complexes, which demonstrates its reliability for a broad palette of Pt(II) emitters.We expect this protocol will become a valuable tool, accelerating the rational design of novel OLED materials with desired properties.

Differential Flatness of Lifting-Wing Quadcopters Subject to Drag and Lift for Accurate Tracking

In this paper, we propose an effective unified control law for accurately tracking agile trajectories for lifting-wing quadcopters with different installation angles, which have the capability of vertical takeoff and landing (VTOL) as well as high-speed cruise flight. First, we derive a differential flatness transform for the lifting-wing dynamics with a nonlinear model under coordinated turn condition. To increase the tracking performance on agile trajectories, the proposed controller incorporates the state and input variables calculated from differential flatness as feedforward. In particular, the jerk, the 3-order derivative of the trajectory, is converted into angular velocity as a feedforward item, which significantly improves the system bandwidth. At the same time, feedback and feedforward outputs are combined to deal with external disturbances and model mismatch. The control algorithm has been thoroughly evaluated in the outdoor flight tests, which show that it can achieve accurate trajectory tracking.

SrTR: Self-reasoning Transformer with Visual-linguistic Knowledge for Scene Graph Generation

Objects in a scene are not always related. The execution efficiency of the one-stage scene graph generation approaches are quite high, which infer the effective relation between entity pairs using sparse proposal sets and a few queries. However, they only focus on the relation between subject and object in triplet set subject entity, predicate entity, object entity, ignoring the relation between subject and predicate or predicate and object, and the model lacks self-reasoning ability. In addition, linguistic modality has been neglected in the one-stage method. It is necessary to mine linguistic modality knowledge to improve model reasoning ability. To address the above-mentioned shortcomings, a Self-reasoning Transformer with Visual-linguistic Knowledge (SrTR) is proposed to add flexible self-reasoning ability to the model. An encoder-decoder architecture is adopted in SrTR, and a self-reasoning decoder is developed to complete three inferences of the triplet set, s+o-p, s+p-o and p+o-s. Inspired by the large-scale pre-training image-text foundation models, visual-linguistic prior knowledge is introduced and a visual-linguistic alignment strategy is designed to project visual representations into semantic spaces with prior knowledge to aid relational reasoning. Experiments on the Visual Genome dataset demonstrate the superiority and fast inference ability of the proposed method.

MeSH Suggester: A Library and System for MeSH Term Suggestion for Systematic Review Boolean Query Construction

Boolean query construction is often critical for medical systematic review literature search. To create an effective Boolean query, systematic review researchers typically spend weeks coming up with effective query terms and combinations. One challenge to creating an effective systematic review Boolean query is the selection of effective MeSH Terms to include in the query. In our previous work, we created neural MeSH term suggestion methods and compared them to state-of-the-art MeSH term suggestion methods. We found neural MeSH term suggestion methods to be highly effective. In this demonstration, we build upon our previous work by creating (1) a Web-based MeSH term suggestion prototype system that allows users to obtain suggestions from a number of underlying methods and (2) a Python library that implements ours and others' MeSH term suggestion methods and that is aimed at researchers who want to further investigate, create or deploy such type of methods. We describe the architecture of the web-based system and how to use it for the MeSH term suggestion task. For the Python library, we describe how the library can be used for advancing further research and experimentation, and we validate the results of the methods contained in the library on standard datasets. Our web-based prototype system is available at http://ielab-mesh-suggest.uqcloud.net, while our Python library is at https://github.com/ielab/meshsuggestlib.

Neural Rankers for Effective Screening Prioritisation in Medical Systematic Review Literature Search

Medical systematic reviews typically require assessing all the documents retrieved by a search. The reason is two-fold: the task aims for ``total recall''; and documents retrieved using Boolean search are an unordered set, and thus it is unclear how an assessor could examine only a subset. Screening prioritisation is the process of ranking the (unordered) set of retrieved documents, allowing assessors to begin the downstream processes of the systematic review creation earlier, leading to earlier completion of the review, or even avoiding screening documents ranked least relevant. Screening prioritisation requires highly effective ranking methods. Pre-trained language models are state-of-the-art on many IR tasks but have yet to be applied to systematic review screening prioritisation. In this paper, we apply several pre-trained language models to the systematic review document ranking task, both directly and fine-tuned. An empirical analysis compares how effective neural methods compare to traditional methods for this task. We also investigate different types of document representations for neural methods and their impact on ranking performance. Our results show that BERT-based rankers outperform the current state-of-the-art screening prioritisation methods. However, BERT rankers and existing methods can actually be complementary, and thus, further improvements may be achieved if used in conjunction.

Edge-Assisted V2X Motion Planning and Power Control Under Channel Uncertainty

Edge-assisted vehicle-to-everything (V2X) motion planning is an emerging paradigm to achieve safe and efficient autonomous driving, since it leverages the global position information shared among multiple vehicles. However, due to the imperfect channel state information (CSI), the position information of vehicles may become outdated and inaccurate. Conventional methods ignoring the communication delays could severely jeopardize driving safety. To fill this gap, this paper proposes a robust V2X motion planning policy that adapts between competitive driving under a low communication delay and conservative driving under a high communication delay, and guarantees small communication delays at key waypoints via power control. This is achieved by integrating the vehicle mobility and communication delay models and solving a joint design of motion planning and power control problem via the block coordinate descent framework. Simulation results show that the proposed driving policy achieves the smallest collision ratio compared with other benchmark policies.

Learning What You Should Learn

In real teaching scenarios, an excellent teacher always teaches what he (or she) is good at but the student is not. This method gives the student the best assistance in making up for his (or her) weaknesses and becoming a good one overall. Enlightened by this, we introduce the approach to the knowledge distillation framework and propose a data-based distillation method named ``Teaching what you Should Teach (TST)''. To be specific, TST contains a neural network-based data augmentation module with the priori bias, which can assist in finding what the teacher is good at while the student are not by learning magnitudes and probabilities to generate suitable samples. By training the data augmentation module and the generalized distillation paradigm in turn, a student model that has excellent generalization ability can be created. To verify the effectiveness of TST, we conducted extensive comparative experiments on object recognition (CIFAR-100 and ImageNet-1k), detection (MS-COCO), and segmentation (Cityscapes) tasks. As experimentally demonstrated, TST achieves state-of-the-art performance on almost all teacher-student pairs. Furthermore, we conduct intriguing studies of TST, including how to solve the performance degradation caused by the stronger teacher and what magnitudes and probabilities are needed for the distillation framework.

Beyond ADMM: A Unified Client-variance-reduced Adaptive Federated Learning Framework

As a novel distributed learning paradigm, federated learning (FL) faces serious challenges in dealing with massive clients with heterogeneous data distribution and computation and communication resources. Various client-variance-reduction schemes and client sampling strategies have been respectively introduced to improve the robustness of FL. Among others, primal-dual algorithms such as the alternating direction of method multipliers (ADMM) have been found being resilient to data distribution and outperform most of the primal-only FL algorithms. However, the reason behind remains a mystery still. In this paper, we firstly reveal the fact that the federated ADMM is essentially a client-variance-reduced algorithm. While this explains the inherent robustness of federated ADMM, the vanilla version of it lacks the ability to be adaptive to the degree of client heterogeneity. Besides, the global model at the server under client sampling is biased which slows down the practical convergence. To go beyond ADMM, we propose a novel primal-dual FL algorithm, termed FedVRA, that allows one to adaptively control the variance-reduction level and biasness of the global model. In addition, FedVRA unifies several representative FL algorithms in the sense that they are either special instances of FedVRA or are close to it. Extensions of FedVRA to semi/un-supervised learning are also presented. Experiments based on (semi-)supervised image classification tasks demonstrate superiority of FedVRA over the existing schemes in learning scenarios with massive heterogeneous clients and client sampling.

Wespeaker: A Research and Production oriented Speaker Embedding Learning Toolkit

Speaker modeling is essential for many related tasks, such as speaker recognition and speaker diarization. The dominant modeling approach is fixed-dimensional vector representation, i.e., speaker embedding. This paper introduces a research and production oriented speaker embedding learning toolkit, Wespeaker. Wespeaker contains the implementation of scalable data management, state-of-the-art speaker embedding models, loss functions, and scoring back-ends, with highly competitive results achieved by structured recipes which were adopted in the winning systems in several speaker verification challenges. The application to other downstream tasks such as speaker diarization is also exhibited in the related recipe. Moreover, CPU- and GPU-compatible deployment codes are integrated for production-oriented development. The toolkit is publicly available at https://github.com/wenet-e2e/wespeaker.

Knowledge-Guided Exploration in Deep Reinforcement Learning

This paper proposes a new method to drastically speed up deep reinforcement learning (deep RL) training for problems that have the property of state-action permissibility (SAP). Two types of permissibility are defined under SAP. The first type says that after an action $a_t$ is performed in a state $s_t$ and the agent has reached the new state $s_{t+1}$, the agent can decide whether $a_t$ is permissible or not permissible in $s_t$. The second type says that even without performing $a_t$ in $s_t$, the agent can already decide whether $a_t$ is permissible or not in $s_t$. An action is not permissible in a state if the action can never lead to an optimal solution and thus should not be tried (over and over again). We incorporate the proposed SAP property and encode action permissibility knowledge into two state-of-the-art deep RL algorithms to guide their state-action exploration together with a virtual stopping strategy. Results show that the SAP-based guidance can markedly speed up RL training.