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Existing methods for graph out-of-distribution (OOD) generalization primarily rely on empirical studies on synthetic datasets. Such approaches tend to overemphasize the causal relationships between invariant sub-graphs and labels, thereby neglecting the non-negligible role of environment in real-world scenarios. In contrast to previous studies that impose rigid independence assumptions on environments and invariant sub-graphs, this paper presents the theorems of environment-label dependency and mutable rationale invariance, where the former characterizes the usefulness of environments in determining graph labels while the latter refers to the mutable importance of graph rationales. Based on analytic investigations, a novel variational inference based method named ``Probability Dependency on Environments and Rationales for OOD Graphs on Real-world Data'' (DEROG) is introduced. To alleviate the adverse effect of unknown prior knowledge on environments and rationales, DEROG utilizes generalized Bayesian inference. Further, DEROG employs an EM-based algorithm for optimization. Finally, extensive experiments on real-world datasets under different distribution shifts are conducted to show the superiority of DEROG. Our code is publicly available at https://anonymous.4open.science/r/DEROG-536B., Comment: 21 pages, 5 figures

Denoising diffusion models have shown great potential in multiple research areas. Existing diffusion-based generative methods on de novo 3D molecule generation face two major challenges. Since majority heavy atoms in molecules allow connections to multiple atoms through single bonds, solely using pair-wise distance to model molecule geometries is insufficient. Therefore, the first one involves proposing an effective neural network as the denoising kernel that is capable to capture complex multi-body interatomic relationships and learn high-quality features. Due to the discrete nature of graphs, mainstream diffusion-based methods for molecules heavily rely on predefined rules and generate edges in an indirect manner. The second challenge involves accommodating molecule generation to diffusion and accurately predicting the existence of bonds. In our research, we view the iterative way of updating molecule conformations in diffusion process is consistent with molecular dynamics and introduce a novel molecule generation method named Geometric-Facilitated Molecular Diffusion (GFMDiff). For the first challenge, we introduce a Dual-Track Transformer Network (DTN) to fully excevate global spatial relationships and learn high quality representations which contribute to accurate predictions of features and geometries. As for the second challenge, we design Geometric-Facilitated Loss (GFLoss) which intervenes the formation of bonds during the training period, instead of directly embedding edges into the latent space. Comprehensive experiments on current benchmarks demonstrate the superiority of GFMDiff., Comment: 9 pages, 6 figures, AAAI-24 Main Track

For the purpose of maximizing the spread of influence caused by a certain small number k of nodes in a social network, we are asked to find a k-subset of nodes (i.e., a seed set) with the best capacity to influence the nodes not in it. This problem of influence maximization (IM) has wide application, belongs to subset problems, and is NP-hard. To solve it, we should theoretically examine all seed sets and evaluate their influence spreads, which is time-consuming. Therefore, metaheuristic strategies are generally employed to gain a good seed set within a reasonable time. We observe that many algorithms for the IM problem only adopt a uniform mechanism in the whole solution search process, which lacks a response measure when the algorithm becomes trapped in a local optimum. To address this issue, we propose a phased hybrid evaluation-enhanced (PHEE) approach for IM, which utilizes two distinct search strategies to enhance the search of optimal solutions: a randomized range division evolutionary (RandRDE) algorithm to improve the solution quality, and a fast convergence strategy. Our approach is evaluated on 10 real-world social networks of different sizes and types. Experimental results demonstrate that our algorithm is efficient and obtains the best influence spread for all the datasets compared with three state-of-the-art algorithms, outperforms the time consuming CELF algorithm on four datasets, and performs worse than CELF on only two networks.