FP-GNN: a versatile deep learning architecture for enhanced molecular property prediction

Deep learning is an important method for molecular design and exhibits considerable ability to predict molecular properties, including physicochemical, bioactive, and ADME/T (absorption, distribution, metabolism, excretion, and toxicity) properties. In this study, we advanced a novel deep learning architecture, termed FP-GNN, which combined and simultaneously learned information from molecular graphs and fingerprints. To evaluate the FP-GNN model, we conducted experiments on 13 public datasets, an unbiased LIT-PCBA dataset, and 14 phenotypic screening datasets for breast cell lines. Extensive evaluation results showed that compared to advanced deep learning and conventional machine learning algorithms, the FP-GNN algorithm achieved state-of-the-art performance on these datasets. In addition, we analyzed the influence of different molecular fingerprints, and the effects of molecular graphs and molecular fingerprints on the performance of the FP-GNN model. Analysis of the anti-noise ability and interpretation ability also indicated that FP-GNN was competitive in real-world situations.

A Multi-Modal States based Vehicle Descriptor and Dilated Convolutional Social Pooling for Vehicle Trajectory Prediction

Precise trajectory prediction of surrounding vehicles is critical for decision-making of autonomous vehicles and learning-based approaches are well recognized for the robustness. However, state-of-the-art learning-based methods ignore 1) the feasibility of the vehicle's multi-modal state information for prediction and 2) the mutual exclusive relationship between the global traffic scene receptive fields and the local position resolution when modeling vehicles' interactions, which may influence prediction accuracy. Therefore, we propose a vehicle-descriptor based LSTM model with the dilated convolutional social pooling (VD+DCS-LSTM) to cope with the above issues. First, each vehicle's multi-modal state information is employed as our model's input and a new vehicle descriptor encoded by stacked sparse auto-encoders is proposed to reflect the deep interactive relationships between various states, achieving the optimal feature extraction and effective use of multi-modal inputs. Secondly, the LSTM encoder is used to encode the historical sequences composed of the vehicle descriptor and a novel dilated convolutional social pooling is proposed to improve modeling vehicles' spatial interactions. Thirdly, the LSTM decoder is used to predict the probability distribution of future trajectories based on maneuvers. The validity of the overall model was verified over the NGSIM US-101 and I-80 datasets and our method outperforms the latest benchmark.

Gamma-Reward: A Novel Multi-Agent Reinforcement Learning Method for Traffic Signal Control

The intelligent control of traffic signal is critical to the optimization of transportation systems. To solve the problem in large-scale road networks, recent research has focused on interactions among intersections, which have shown promising results. However, existing studies pay more attention to the sensation sharing among agents and do not care about the results after taking each action. In this paper, we propose a novel multi-agent interaction mechanism, defined as Gamma-Reward that includes both original Gamma-Reward and Gamma-Attention-Reward, which use the space-time information in the replay buffer to amend the reward of each action, for traffic signal control based on deep reinforcement learning method. We give a detailed theoretical foundation and prove the proposed method can converge to Nash Equilibrium. By extending the idea of Markov Chain to the road network, this interaction mechanism replaces the graph attention method and realizes the decoupling of the road network, which is more in line with practical applications. Simulation and experiment results demonstrate that the proposed model can get better performance than previous studies, by amending the reward. To our best knowledge, our work appears to be the first to treat the road network itself as a Markov Chain.

User Personalized Satisfaction Prediction via Multiple Instance Deep Learning

Community based question answering services have arisen as a popular knowledge sharing pattern for netizens. With abundant interactions among users, individuals are capable of obtaining satisfactory information. However, it is not effective for users to attain answers within minutes. Users have to check the progress over time until the satisfying answers submitted. We address this problem as a user personalized satisfaction prediction task. Existing methods usually exploit manual feature selection. It is not desirable as it requires careful design and is labor intensive. In this paper, we settle this issue by developing a new multiple instance deep learning framework. Specifically, in our settings, each question follows a weakly supervised learning multiple instance learning assumption, where its obtained answers can be regarded as instance sets and we define the question resolved with at least one satisfactory answer. We thus design an efficient framework exploiting multiple instance learning property with deep learning to model the question answer pairs. Extensive experiments on large scale datasets from Stack Exchange demonstrate the feasibility of our proposed framework in predicting askers personalized satisfaction. Our framework can be extended to numerous applications such as UI satisfaction Prediction, multi armed bandit problem, expert finding and so on.