Haorui Wang

Haorui Wang, Haoteng Yin, Muhan Zhang et al.

Graph neural networks (GNN) have shown great advantages in many graph-based learning tasks but often fail to predict accurately for a task-based on sets of nodes such as link/motif prediction and so on. Many works have recently proposed to address this problem by using random node features or node distance features. However, they suffer from either slow convergence, inaccurate prediction, or high complexity. In this work, we revisit GNNs that allow using positional features of nodes given by positional encoding (PE) techniques such as Laplacian Eigenmap, Deepwalk, etc. GNNs with PE often get criticized because they are not generalizable to unseen graphs (inductive) or stable. Here, we study these issues in a principled way and propose a provable solution, a class of GNN layers termed PEG with rigorous mathematical analysis. PEG uses separate channels to update the original node features and positional features. PEG imposes permutation equivariance w.r.t. the original node features and imposes $O(p)$ (orthogonal group) equivariance w.r.t. the positional features simultaneously, where $p$ is the dimension of used positional features. Extensive link prediction experiments over 8 real-world networks demonstrate the advantages of PEG in generalization and scalability.

Yinghao Li, Haorui Wang, Chao Zhang · gatech

Large Language Models (LLMs) have shown remarkable proficiency in language understanding and have been successfully applied to a variety of real-world tasks through task-specific fine-tuning or prompt engineering. Despite these advancements, it remains an open question whether LLMs are fundamentally capable of reasoning and planning, or if they primarily rely on recalling and synthesizing information from their training data. In our research, we introduce a novel task -- Minesweeper -- specifically designed in a format unfamiliar to LLMs and absent from their training datasets. This task challenges LLMs to identify the locations of mines based on numerical clues provided by adjacent opened cells. Successfully completing this task requires an understanding of each cell's state, discerning spatial relationships between the clues and mines, and strategizing actions based on logical deductions drawn from the arrangement of the cells. Our experiments, including trials with the advanced GPT-4 model, indicate that while LLMs possess the foundational abilities required for this task, they struggle to integrate these into a coherent, multi-step logical reasoning process needed to solve Minesweeper. These findings highlight the need for further research to understand the nature of reasoning capabilities in LLMs under similar circumstances, and to explore pathways towards more sophisticated AI reasoning and planning models.

Haorui Wang, Marta Skreta, Cher-Tian Ser et al.

Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box objectives in molecular discovery, traverse chemical space by performing random mutations and crossovers, leading to a large number of expensive objective evaluations. In this work, we ameliorate this shortcoming by incorporating chemistry-aware Large Language Models (LLMs) into EAs. Namely, we redesign crossover and mutation operations in EAs using LLMs trained on large corpora of chemical information. We perform extensive empirical studies on both commercial and open-source models on multiple tasks involving property optimization, molecular rediscovery, and structure-based drug design, demonstrating that the joint usage of LLMs with EAs yields superior performance over all baseline models across single- and multi-objective settings. We demonstrate that our algorithm improves both the quality of the final solution and convergence speed, thereby reducing the number of required objective evaluations. Our code is available at http://github.com/zoom-wang112358/MOLLEO