Multi-Constraint Molecular Generation using Sparsely Labelled Training Data for Localized High-Concentration Electrolyte Diluent Screening

Recently, machine learning methods have been used to propose molecules with desired properties, which is especially useful for exploring large chemical spaces efficiently. However, these methods rely on fully labelled training data, and are not practical in situations where molecules with multiple property constraints are required. There is often insufficient training data for all those properties from publicly available databases, especially when ab-initio simulation or experimental property data is also desired for training the conditional molecular generative model. In this work, we show how to modify a semi-supervised variational auto-encoder (SSVAE) model which only works with fully labelled and fully unlabelled molecular property training data into the ConGen model, which also works on training data that have sparsely populated labels. We evaluate ConGen's performance in generating molecules with multiple constraints when trained on a dataset combined from multiple publicly available molecule property databases, and demonstrate an example application of building the virtual chemical space for potential Lithium-ion battery localized high-concentration electrolyte (LHCE) diluents

The Lifecycle and Cascade of WeChat Social Messaging Groups

Social instant messaging services are emerging as a transformative form with which people connect, communicate with friends in their daily life - they catalyze the formation of social groups, and they bring people stronger sense of community and connection. However, research community still knows little about the formation and evolution of groups in the context of social messaging - their lifecycles, the change in their underlying structures over time, and the diffusion processes by which they develop new members. In this paper, we analyze the daily usage logs from WeChat group messaging platform - the largest standalone messaging communication service in China - with the goal of understanding the processes by which social messaging groups come together, grow new members, and evolve over time. Specifically, we discover a strong dichotomy among groups in terms of their lifecycle, and develop a separability model by taking into account a broad range of group-level features, showing that long-term and short-term groups are inherently distinct. We also found that the lifecycle of messaging groups is largely dependent on their social roles and functions in users' daily social experiences and specific purposes. Given the strong separability between the long-term and short-term groups, we further address the problem concerning the early prediction of successful communities. In addition to modeling the growth and evolution from group-level perspective, we investigate the individual-level attributes of group members and study the diffusion process by which groups gain new members. By considering members' historical engagement behavior as well as the local social network structure that they embedded in, we develop a membership cascade model and demonstrate the effectiveness by achieving AUC of 95.31% in predicting inviter, and an AUC of 98.66% in predicting invitee.Comment: 10 pages, 8 figures, to appear in proceedings of the 25th International World Wide Web Conference (WWW 2016

Protein-Ligand Complex Generator & Drug Screening via Tiered Tensor Transform

The generation of small molecule candidate (ligand) binding poses in its target protein pocket is important for computer-aided drug discovery. Typical rigid-body docking methods ignore the pocket flexibility of protein, while the more accurate pose generation using molecular dynamics is hindered by slow protein dynamics. We develop a tiered tensor transform (3T) algorithm to rapidly generate diverse protein-ligand complex conformations for both pose and affinity estimation in drug screening, requiring neither machine learning training nor lengthy dynamics computation, while maintaining both coarse-grain-like coordinated protein dynamics and atomistic-level details of the complex pocket. The 3T conformation structures we generate achieve significantly higher accuracy in active ligand classification than traditional ensemble docking using hundreds of experimental protein conformations. Furthermore, we demonstrate that 3T can be used to explore distant protein-ligand binding poses within the protein pocket. 3T structure transformation is decoupled from the system physics, making future usage in other computational scientific domains possible

Towards Lightweight and Automated Representation Learning System for Networks

We propose LIGHTNE 2.0, a cost-effective, scalable, automated, and high-quality network embedding system that scales to graphs with hundreds of billions of edges on a single machine. In contrast to the mainstream belief that distributed architecture and GPUs are needed for large-scale network embedding with good quality, we prove that we can achieve higher quality, better scalability, lower cost, and faster runtime with shared-memory, CPU-only architecture. LIGHTNE 2.0 combines two theoretically grounded embedding methods NetSMF and ProNE. We introduce the following techniques to network embedding for the first time: (1) a newly proposed downsampling method to reduce the sample complexity of NetSMF while preserving its theoretical advantages; (2) a high-performance parallel graph processing stack GBBS to achieve high memory efficiency and scalability; (3) sparse parallel hash table to aggregate and maintain the matrix sparsifier in memory; (4) a fast randomized singular value decomposition (SVD) enhanced by power iteration and fast orthonormalization to improve vanilla randomized SVD in terms of both efficiency and effectiveness; (5) Intel MKL for proposed fast randomized SVD and spectral propagation; and (6) a fast and lightweight AutoML library FLAML for automated hyperparameter tuning. Experimental results show that LIGHTNE 2.0 can be up to 84X faster than GraphVite, 30X faster than PBG and 9X faster than NetSMF while delivering better performance. LIGHTNE 2.0 can embed very large graph with 1.7 billion nodes and 124 billion edges in half an hour on a CPU server, while other baselines cannot handle very large graphs of this scale

Spatio-Temporal Contrastive Learning Enhanced GNNs for Session-based Recommendation

Session-based recommendation (SBR) systems aim to utilize the user's short-term behavior sequence to predict the next item without the detailed user profile. Most recent works try to model the user preference by treating the sessions as between-item transition graphs and utilize various graph neural networks (GNNs) to encode the representations of pair-wise relations among items and their neighbors. Some of the existing GNN-based models mainly focus on aggregating information from the view of spatial graph structure, which ignores the temporal relations within neighbors of an item during message passing and the information loss results in a sub-optimal problem. Other works embrace this challenge by incorporating additional temporal information but lack sufficient interaction between the spatial and temporal patterns. To address this issue, inspired by the uniformity and alignment properties of contrastive learning techniques, we propose a novel framework called Session-based Recommendation with Spatio-Temporal Contrastive Learning Enhanced GNNs (RESTC). The idea is to supplement the GNN-based main supervised recommendation task with the temporal representation via an auxiliary cross-view contrastive learning mechanism. Furthermore, a novel global collaborative filtering graph (CFG) embedding is leveraged to enhance the spatial view in the main task. Extensive experiments demonstrate the significant performance of RESTC compared with the state-of-the-art baselines e.g., with an improvement as much as 27.08% gain on HR@20 and 20.10% gain on [email protected]: Under reviewing draft of ACM TOI