TANGO: Time-Reversal Latent GraphODE for Multi-Agent Dynamical Systems

Learning complex multi-agent system dynamics from data is crucial across many domains, such as in physical simulations and material modeling. Extended from purely data-driven approaches, existing physics-informed approaches such as Hamiltonian Neural Network strictly follow energy conservation law to introduce inductive bias, making their learning more sample efficiently. However, many real-world systems do not strictly conserve energy, such as spring systems with frictions. Recognizing this, we turn our attention to a broader physical principle: Time-Reversal Symmetry, which depicts that the dynamics of a system shall remain invariant when traversed back over time. It still helps to preserve energies for conservative systems and in the meanwhile, serves as a strong inductive bias for non-conservative, reversible systems. To inject such inductive bias, in this paper, we propose a simple-yet-effective self-supervised regularization term as a soft constraint that aligns the forward and backward trajectories predicted by a continuous graph neural network-based ordinary differential equation (GraphODE). It effectively imposes time-reversal symmetry to enable more accurate model predictions across a wider range of dynamical systems under classical mechanics. In addition, we further provide theoretical analysis to show that our regularization essentially minimizes higher-order Taylor expansion terms during the ODE integration steps, which enables our model to be more noise-tolerant and even applicable to irreversible systems. Experimental results on a variety of physical systems demonstrate the effectiveness of our proposed method. Particularly, it achieves an MSE improvement of 11.5 % on a challenging chaotic triple-pendulum systems.

Resprompt: Residual Connection Prompting Advances Multi-Step Reasoning in Large Language Models

Chain-of-thought (CoT) prompting, which offers step-by-step problem-solving rationales, has impressively unlocked the reasoning potential of large language models (LLMs). Yet, the standard CoT is less effective in problems demanding multiple reasoning steps. This limitation arises from the complex reasoning process in multi-step problems: later stages often depend on the results of several steps earlier, not just the results of the immediately preceding step. Such complexities suggest the reasoning process is naturally represented as a graph. The almost linear and straightforward structure of CoT prompting, however, struggles to capture this complex reasoning graph. To address this challenge, we propose Residual Connection Prompting (RESPROMPT), a new prompting strategy that advances multi-step reasoning in LLMs. Our key idea is to reconstruct the reasoning graph within prompts. We achieve this by integrating necessary connections-links present in the reasoning graph but missing in the linear CoT flow-into the prompts. Termed "residual connections", these links are pivotal in morphing the linear CoT structure into a graph representation, effectively capturing the complex reasoning graphs inherent in multi-step problems. We evaluate RESPROMPT on six benchmarks across three diverse domains: math, sequential, and commonsense reasoning. For the open-sourced LLaMA family of models, RESPROMPT yields a significant average reasoning accuracy improvement of 12.5% on LLaMA-65B and 6.8% on LLaMA2-70B. Breakdown analysis further highlights RESPROMPT particularly excels in complex multi-step reasoning: for questions demanding at least five reasoning steps, RESPROMPT outperforms the best CoT based benchmarks by a remarkable average improvement of 21.1% on LLaMA-65B and 14.3% on LLaMA2-70B. Through extensive ablation studies and analyses, we pinpoint how to most effectively build residual connections.

Networked Inequality: Preferential Attachment Bias in Graph Neural Network Link Prediction

Graph neural network (GNN) link prediction is increasingly deployed in citation, collaboration, and online social networks to recommend academic literature, collaborators, and friends. While prior research has investigated the dyadic fairness of GNN link prediction, the within-group fairness and ``rich get richer'' dynamics of link prediction remain underexplored. However, these aspects have significant consequences for degree and power imbalances in networks. In this paper, we shed light on how degree bias in networks affects Graph Convolutional Network (GCN) link prediction. In particular, we theoretically uncover that GCNs with a symmetric normalized graph filter have a within-group preferential attachment bias. We validate our theoretical analysis on real-world citation, collaboration, and online social networks. We further bridge GCN's preferential attachment bias with unfairness in link prediction and propose a new within-group fairness metric. This metric quantifies disparities in link prediction scores between social groups, towards combating the amplification of degree and power disparities. Finally, we propose a simple training-time strategy to alleviate within-group unfairness, and we show that it is effective on citation, online social, and credit networks.

Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks

Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are effective at learning molecular representations from a 2D molecular graph or a single 3D structure, existing works often overlook the flexible nature of molecules, which continuously interconvert across conformations via chemical bond rotations and minor vibrational perturbations. To better account for molecular flexibility, some recent works formulate MRL as an ensemble learning problem, focusing on explicitly learning from a set of conformer structures. However, most of these studies have limited datasets, tasks, and models. In this work, we introduce the first MoleculAR Conformer Ensemble Learning (MARCEL) benchmark to thoroughly evaluate the potential of learning on conformer ensembles and suggest promising research directions. MARCEL includes four datasets covering diverse molecule- and reaction-level properties of chemically diverse molecules including organocatalysts and transition-metal catalysts, extending beyond the scope of common GNN benchmarks that are confined to drug-like molecules. In addition, we conduct a comprehensive empirical study, which benchmarks representative 1D, 2D, and 3D molecular representation learning models, along with two strategies that explicitly incorporate conformer ensembles into 3D MRL models. Our findings reveal that direct learning from an accessible conformer space can improve performance on a variety of tasks and models.

Unveiling Invariances via Neural Network Pruning

Invariance describes transformations that do not alter data's underlying semantics. Neural networks that preserve natural invariance capture good inductive biases and achieve superior performance. Hence, modern networks are handcrafted to handle well-known invariances (ex. translations). We propose a framework to learn novel network architectures that capture data-dependent invariances via pruning. Our learned architectures consistently outperform dense neural networks on both vision and tabular datasets in both efficiency and effectiveness. We demonstrate our framework on multiple deep learning models across 3 vision and 40 tabular datasets.

SciBench: Evaluating College-Level Scientific Problem-Solving Abilities of Large Language Models

Recent advances in large language models (LLMs) have demonstrated notable progress on many mathematical benchmarks. However, most of these benchmarks only feature problems grounded in junior and senior high school subjects, contain only multiple-choice questions, and are confined to a limited scope of elementary arithmetic operations. To address these issues, this paper introduces an expansive benchmark suite SciBench that aims to systematically examine the reasoning capabilities required for complex scientific problem solving. SciBench contains two carefully curated datasets: an open set featuring a range of collegiate-level scientific problems drawn from mathematics, chemistry, and physics textbooks, and a closed set comprising problems from undergraduate-level exams in computer science and mathematics. Based on the two datasets, we conduct an in-depth benchmark study of two representative LLMs with various prompting strategies. The results reveal that current LLMs fall short of delivering satisfactory performance, with an overall score of merely 35.80%. Furthermore, through a detailed user study, we categorize the errors made by LLMs into ten problem-solving abilities. Our analysis indicates that no single prompting strategy significantly outperforms others and some strategies that demonstrate improvements in certain problem-solving skills result in declines in other skills. We envision that SciBench will catalyze further developments in the reasoning abilities of LLMs, thereby ultimately contributing to scientific research and discovery.

Amazon-M2: A Multilingual Multi-locale Shopping Session Dataset for Recommendation and Text Generation

Modeling customer shopping intentions is a crucial task for e-commerce, as it directly impacts user experience and engagement. Thus, accurately understanding customer preferences is essential for providing personalized recommendations. Session-based recommendation, which utilizes customer session data to predict their next interaction, has become increasingly popular. However, existing session datasets have limitations in terms of item attributes, user diversity, and dataset scale. As a result, they cannot comprehensively capture the spectrum of user behaviors and preferences. To bridge this gap, we present the Amazon Multilingual Multi-locale Shopping Session Dataset, namely Amazon-M2. It is the first multilingual dataset consisting of millions of user sessions from six different locales, where the major languages of products are English, German, Japanese, French, Italian, and Spanish. Remarkably, the dataset can help us enhance personalization and understanding of user preferences, which can benefit various existing tasks as well as enable new tasks. To test the potential of the dataset, we introduce three tasks in this work: (1) next-product recommendation, (2) next-product recommendation with domain shifts, and (3) next-product title generation. With the above tasks, we benchmark a range of algorithms on our proposed dataset, drawing new insights for further research and practice. In addition, based on the proposed dataset and tasks, we hosted a competition in the KDD CUP 2023 and have attracted thousands of users and submissions. The winning solutions and the associated workshop can be accessed at our website https://kddcup23.github.io/.

Weisfeiler and Lehman Go Measurement Modeling: Probing the Validity of the WL Test

The expressive power of graph neural networks is usually measured by comparing how many pairs of graphs or nodes an architecture can possibly distinguish as non-isomorphic to those distinguishable by the $k$-dimensional Weisfeiler-Lehman ($k$-WL) test. In this paper, we uncover misalignments between practitioners' conceptualizations of expressive power and $k$-WL through a systematic analysis of the reliability and validity of $k$-WL. We further conduct a survey ($n = 18$) of practitioners to surface their conceptualizations of expressive power and their assumptions about $k$-WL. In contrast to practitioners' opinions, our analysis (which draws from graph theory and benchmark auditing) reveals that $k$-WL does not guarantee isometry, can be irrelevant to real-world graph tasks, and may not promote generalization or trustworthiness. We argue for extensional definitions and measurement of expressive power based on benchmarks; we further contribute guiding questions for constructing such benchmarks, which is critical for progress in graph machine learning.

Generalizing Graph ODE for Learning Complex System Dynamics across Environments

Learning multi-agent system dynamics has been extensively studied for various real-world applications, such as molecular dynamics in biology. Most of the existing models are built to learn single system dynamics from observed historical data and predict the future trajectory. In practice, however, we might observe multiple systems that are generated across different environments, which differ in latent exogenous factors such as temperature and gravity. One simple solution is to learn multiple environment-specific models, but it fails to exploit the potential commonalities among the dynamics across environments and offers poor prediction results where per-environment data is sparse or limited. Here, we present GG-ODE (Generalized Graph Ordinary Differential Equations), a machine learning framework for learning continuous multi-agent system dynamics across environments. Our model learns system dynamics using neural ordinary differential equations (ODE) parameterized by Graph Neural Networks (GNNs) to capture the continuous interaction among agents. We achieve the model generalization by assuming the dynamics across different environments are governed by common physics laws that can be captured via learning a shared ODE function. The distinct latent exogenous factors learned for each environment are incorporated into the ODE function to account for their differences. To improve model performance, we additionally design two regularization losses to (1) enforce the orthogonality between the learned initial states and exogenous factors via mutual information minimization; and (2) reduce the temporal variance of learned exogenous factors within the same system via contrastive learning. Experiments over various physical simulations show that our model can accurately predict system dynamics, especially in the long range, and can generalize well to new systems with few observations.

Inductive Meta-path Learning for Schema-complex Heterogeneous Information Networks

Heterogeneous Information Networks (HINs) are information networks with multiple types of nodes and edges. The concept of meta-path, i.e., a sequence of entity types and relation types connecting two entities, is proposed to provide the meta-level explainable semantics for various HIN tasks. Traditionally, meta-paths are primarily used for schema-simple HINs, e.g., bibliographic networks with only a few entity types, where meta-paths are often enumerated with domain knowledge. However, the adoption of meta-paths for schema-complex HINs, such as knowledge bases (KBs) with hundreds of entity and relation types, has been limited due to the computational complexity associated with meta-path enumeration. Additionally, effectively assessing meta-paths requires enumerating relevant path instances, which adds further complexity to the meta-path learning process. To address these challenges, we propose SchemaWalk, an inductive meta-path learning framework for schema-complex HINs. We represent meta-paths with schema-level representations to support the learning of the scores of meta-paths for varying relations, mitigating the need of exhaustive path instance enumeration for each relation. Further, we design a reinforcement-learning based path-finding agent, which directly navigates the network schema (i.e., schema graph) to learn policies for establishing meta-paths with high coverage and confidence for multiple relations. Extensive experiments on real data sets demonstrate the effectiveness of our proposed paradigm.