33 accepted papers
Reinforcement Learning (RL) refines large language models (LLMs) by directly optimizing model behavior with reward signals. Although accurate state value estimation is essential for stable training in classical RL settings, it remains an understudied challenge in LLM post-training. In this work, we …
Reinforcement learning (RL) with outcome-based rewards has achieved significant success in training large language model (LLM) agents for complex reasoning tasks. However, in active reasoning where agents need to strategically ask questions to acquire task-relevant information, we find that LLM agen…
Large Language Models (LLMs) demonstrate remarkable capabilities in solving complicated reasoning tasks by imitating the human thinking process from human languages. However, even the most capable LLMs can still fail in tasks that are simple for humans. To understand the gap, we construct structural…
Active reasoning requires large language models (LLMs) to interact with external sources and strategically gather information to solve problems. Central to this process is belief tracking: maintaining a coherent understanding of the problem state and the missing information toward the solution. Howe…
Deep graph neural networks (GNNs) often suffer from oversmoothing, where node representations become overly homogeneous with increasing depth. While techniques like normalization, residual connections, and edge dropout have been proposed to mitigate oversmoothing, they are typically developed indepe…
In neuroscience, identifying distinct patterns linked to neurological disorders, such as Alzheimer's and Autism, is critical for early diagnosis and effective intervention. Graph Neural Networks (GNNs) have shown promising in analyzing brain networks, but there are two major challenges in using GNNs…
Recently, there has been a surge of interest in extending the success of large language models (LLMs) from texts to molecules. Most existing approaches adopt a graph neural network to represent a molecule as a series of node tokens for molecule-language alignment, which, however, have overlooked the…
Graph-based Retrieval-Augmented Generation (RAG) methods have significantly enhanced the performance of large language models (LLMs) in domain-specific tasks. However, existing RAG methods do not adequately utilize the naturally inherent hierarchical knowledge in human cognition, which limits the ca
Reinforcement Learning (RL) has proven to be an effective post-training strategy for enhancing reasoning in vision–language models (VLMs). Group Relative Policy Optimization (GRPO) is a recent prominent method that encourages models to generate complete reasoning traces before answering, leading to…
Revealing the underlying causal mechanisms in the real world is the key to the development of science. Despite the progress in the past decades, traditional causal discovery approaches (CDs) mainly rely on high-quality measured variables, usually given by human experts, to find causal relations. The…
Domain generalization is a critical challenge for machine learning systems. Prior domain generalization methods focus on extracting domain-invariant features across several stationary domains to enable generalization to new domains. However, in non-stationary tasks where new domains evolve in an und…
Learning neural subset selection tasks, such as compound selection in AI-aided drug discovery, have become increasingly pivotal across diverse applications. The existing methodologies in the field primarily concentrate on constructing models that capture the relationship between utility function val…
Subset selection tasks, such as anomaly detection and compound selection in AI-assisted drug discovery, are crucial for a wide range of applications. Learning subset-valued functions with neural networks has achieved great success by incorporating permutation invariance symmetry into the architectur…
Interpretable graph neural networks (XGNNs ) are widely adopted in various scientific applications involving graph-structured data. Existing XGNNs predominantly adopt the attention-based mechanism to learn edge or node importance for extracting and making predictions with the interpretable subgraph.…
Invariant graph representation learning aims to learn the invariance among data from different environments for out-of-distribution generalization on graphs. As the graph environment partitions are usually expensive to obtain, augmenting the environment information has become the de facto approach.…
Recently, there has been a growing surge of interest in enabling machine learning systems to generalize well to Out-of-Distribution (OOD) data. Most efforts are devoted to advancing optimization objectives that regularize models to capture the underlying invariance; however, there often are compromi…
A common explanation for the failure of out-of-distribution (OOD) generalization is that the model trained with empirical risk minimization (ERM) learns spurious features instead of invariant features. However, several recent studies challenged this explanation and found that deep networks may have…
For exact 3D shape correspondence (matching or alignment), i.e., the task of matching each point on a shape to its exact corresponding point on the other shape (or to be more specific, matching at geodesic error 0), most existing methods do not perform well due to two main problems. First, on nearly…
The AutoAttack (AA) has been the most reliable method to evaluate adversarial robustness when considerable computational resources are available. However, the high computational cost (e.g., 100 times more than that of the project gradient descent attack) makes AA infeasible for practitioners with li…
Despite recent success in using the invariance principle for out-of-distribution (OOD) generalization on Euclidean data (e.g., images), studies on graph data are still limited. Different from images, the complex nature of graphs poses unique challenges to adopting the invariance principle. In partic…
In convex optimization, the problem of finding near-stationary points has not been adequately studied yet, unlike other optimality measures such as the function value. Even in the deterministic case, the optimal method (OGM-G, due to Kim and Fessler (2021)) has just been discovered recently. In this…
Recently Graph Injection Attack (GIA) emerges as a practical attack scenario on Graph Neural Networks (GNNs), where the adversary can merely inject few malicious nodes instead of modifying existing nodes or edges, i.e., Graph Modification Attack (GMA). Although GIA has achieved promising results, li…
The graph Laplacian regularization term is usually used in semi-supervised representation learning to provide graph structure information for a model f(X). However, with the recent popularity of graph neural networks (GNNs), directly encoding graph structure A into a model, i.e., f(A, X), has become…
This work proposes a novel momentum technique, the Amortized Nesterov’s Momentum, for stochastic convex optimization. The proposed method can be regarded as a smooth transition between Nesterov’s method and mirror descent. By tuning only a single parameter, users can trade Nesterov’s acceleration fo…
We propose a new methodology to design first-order methods for unconstrained strongly convex problems. Specifically, instead of tackling the original objective directly, we construct a shifted objective function that has the same minimizer as the original objective and encodes both the smoothness an…
Graph neural networks (GNNs) have been widely used for representation learning on graph data. However, there is limited understanding on how much performance GNNs actually gain from graph data. This paper introduces a context-surrounding GNN framework and proposes two smoothness metrics to measure t…
Riemannian gradient descent (RGD) is a simple, popular and efficient algorithm for leading eigenvector computation [AMS08]. However, the existing analysis of RGD for eigenproblem is still not tight, which is O(log(n/epsilon)/Delta^2) due to [Xu et al., 2018]. In this paper, we show that RGD in fact…
Variance reduction is a simple and effective technique that accelerates convex (or non-convex) stochastic optimization. Among existing variance reduction methods, SVRG and SAGA adopt unbiased gradient estimators and are the most popular variance reduction methods in recent years. Although various ac…
Recent years have witnessed exciting progress in the study of stochastic variance reduced gradient methods (e.g., SVRG, SAGA), their accelerated variants (e.g, Katyusha) and their extensions in many different settings (e.g., online, sparse, asynchronous, distributed). Among them, accelerated methods…
In this paper, we propose a novel sufficient decrease technique for stochastic variance reduced gradient descent methods such as SVRG and SAGA. In order to make sufficient decrease for stochastic optimization, we design a new sufficient decrease criterion, which yields sufficient decrease versions o…
Neyshabur and Srebro proposed SIMPLE-LSH, which is the state-of-the-art hashing based algorithm for maximum inner product search (MIPS). We found that the performance of SIMPLE-LSH, in both theory and practice, suffers from long tails in the 2-norm distribution of real datasets. We propose NORM-RANG…
In this paper, we propose an accelerated first-order method for geodesically convex optimization, which is the generalization of the standard Nesterov's accelerated method from Euclidean space to nonlinear Riemannian space. We first derive two equations and obtain two nonlinear operators for geodesi…
The Schatten quasi-norm was introduced to bridge the gap between the trace norm and rank function. However, existing algorithms are too slow or even impractical for large-scale problems. Motivated by the equivalence relation between the trace norm and its bilinear spectral penalty, we define two tra…