NeurIPS 2023 论文列表

Property prediction on molecular graphs is an important application of Graph Neural Networks (GNNs). Recently, unlabeled molecular data has become abundant, which facilitates the rapid development of self-supervised learning for GNNs in the chemical domain. In this work, we propose pretraining GNNs at the fragment level, a promising middle ground to overcome the limitations of node-level and graph-level pretraining. Borrowing techniques from recent work on principal subgraph mining, we obtain a compact vocabulary of prevalent fragments from a large pretraining dataset. From the extracted vocabulary, we introduce several fragment-based contrastive and predictive pretraining tasks. The contrastive learning task jointly pretrains two different GNNs: one on molecular graphs and the other on fragment graphs, which represents higher-order connectivity within molecules. By enforcing consistency between the fragment embedding and the aggregated embedding of the corresponding atoms from the molecular graphs, we ensure that the embeddings capture structural information at multiple resolutions. The structural information of fragment graphs is further exploited to extract auxiliary labels for graph-level predictive pretraining. We employ both the pretrained molecular-based and fragment-based GNNs for downstream prediction, thus utilizing the fragment information during finetuning. Our graph fragment-based pretraining (GraphFP) advances the performances on 5 out of 8 common molecular benchmarks and improves the performances on long-range biological benchmarks by at least 11.5%. Code is available at: https://github.com/lvkd84/GraphFP.

This work is dedicated to the algorithm design in a competitive framework, with the primary goal of learning a stable equilibrium. We consider the dynamic price competition between two firms operating within an opaque marketplace, where each firm lacks information about its competitor. The demand follows the multinomial logit (MNL) choice model, which depends on the consumers' observed price and their reference price, and consecutive periods in the repeated games are connected by reference price updates. We use the notion of stationary Nash equilibrium (SNE), defined as the fixed point of the equilibrium pricing policy for the single-period game, to simultaneously capture the long-run market equilibrium and stability. We propose the online projected gradient ascent algorithm (OPGA), where the firms adjust prices using the first-order derivatives of their log-revenues that can be obtained from the market feedback mechanism. Despite the absence of typical properties required for the convergence of online games, such as strong monotonicity and variational stability, we demonstrate that under diminishing step-sizes, the price and reference price paths generated by OPGA converge to the unique SNE, thereby achieving the no-regret learning and a stable market. Moreover, with appropriate step-sizes, we prove that this convergence exhibits a rate of $\mathcal{O}(1/t)$.