arXiv subjects

Ambuj Singh

Publications and source records attributed to Ambuj Singh.

At least 19 recordsLinked to original sources

arXiv2026

Detection of adversarial intent in Human-AI teams using LLMs

Large language models (LLMs) are increasingly deployed in human-AI teams as support agents for complex tasks such as information retrieval, programming, and decision-making assistance. While these agents' autonomy and contextual knowledge enables them to be useful, it also exposes them to a broad range of attacks, including data poisoning, prompt injection, and even prompt engineering. Through these attack vectors, malicious actors can manipulate an LLM agent to provide harmful information, potentially manipulating human agents to make harmful decisions. While prior work has focused on LLMs as attack targets or adversarial actors, this paper studies their potential role as defensive supervisors within mixed human-AI teams. Using a dataset consisting of multi-party conversations and decisions for a real human-AI team over a 25 round horizon, we formulate the problem of malicious behavior detection from interaction traces. We find that LLMs are capable of identifying malicious behavior in real-time, and without task-specific information, indicating the potential for task-agnostic defense. Moreover, we find that the malicious behavior of interest is not easily identified using simple heuristics, further suggesting the introduction of LLM defenders could render human teams more robust to certain classes of attack.

cs.LG↗

arXiv2026

Emergence of Phase Transitions in Complex Contagions

Understanding how complex behaviors, opinions, and innovations spread in online social networks remains a central challenge in computational social science. Existing models of complex contagion typically rely on stylized threshold mechanisms based solely on the number of infected neighbors and do not account for the interaction between individual preferences, local social influence, and global sentiment. Moreover, the emergence of virality through phase transitions and tipping points remains poorly characterized. In this paper, we propose a unified propagation cascade model in which notions propagate as high-dimensional vectors in the same feature space as network nodes. Node activations are governed by a unified decision function that integrates propagation affinity, local influence, and global influence. The resulting dynamics induce a stochastic, Markovian cascade process that enables efficient MCMC sampling of propagation outcomes. Using preferential attachment networks, we systematically study spread distributions, incubation dynamics, parameter sensitivity, and phase transition behavior. Our results show that balanced interactions between local reinforcement and global activation are critical for successful cascades and that early-stage growth patterns provide reliable signals of impending phase transitions.

cs.SI↗

arXiv2026

FlowSymm: Physics Aware, Symmetry Preserving Graph Attention for Network Flow Completion

Recovering missing flows on the edges of a network, while exactly respecting local conservation laws, is a fundamental inverse problem that arises in many systems such as transportation, energy, and mobility. We introduce FlowSymm, a novel architecture that combines (i) a group-action on divergence-free flows, (ii) a graph-attention encoder to learn feature-conditioned weights over these symmetry-preserving actions, and (iii) a lightweight Tikhonov refinement solved via implicit bilevel optimization. The method first anchors the given observation on a minimum-norm divergence-free completion. We then compute an orthonormal basis for all admissible group actions that leave the observed flows invariant and parameterize the valid solution subspace, which shows an Abelian group structure under vector addition. A stack of GATv2 layers then encodes the graph and its edge features into per-edge embeddings, which are pooled over the missing edges and produce per-basis attention weights. This attention-guided process selects a set of physics-aware group actions that preserve the observed flows. Finally, a scalar Tikhonov penalty refines the missing entries via a convex least-squares solver, with gradients propagated implicitly through Cholesky factorization. Across three real-world flow benchmarks (traffic, power, bike), FlowSymm outperforms state-of-the-art baselines in RMSE, MAE and correlation metrics.

cs.LG↗

arXiv2025

APEX: Empowering LLMs with Physics-Based Task Planning for Real-time Insight

Large Language Models (LLMs) demonstrate strong reasoning and task planning capabilities but remain fundamentally limited in physical interaction modeling. Existing approaches integrate perception via Vision-Language Models (VLMs) or adaptive decision-making through Reinforcement Learning (RL), but they fail to capture dynamic object interactions or require task-specific training, limiting their real-world applicability. We introduce APEX (Anticipatory Physics-Enhanced Execution), a framework that equips LLMs with physics-driven foresight for real-time task planning. APEX constructs structured graphs to identify and model the most relevant dynamic interactions in the environment, providing LLMs with explicit physical state updates. Simultaneously, APEX provides low-latency forward simulations of physically feasible actions, allowing LLMs to select optimal strategies based on predictive outcomes rather than static observations. We evaluate APEX on three benchmarks designed to assess perception, prediction, and decision-making: (1) Physics Reasoning Benchmark, testing causal inference and object motion prediction; (2) Tetris, evaluating whether physics-informed prediction enhances decision-making performance in long-horizon planning tasks; (3) Dynamic Obstacle Avoidance, assessing the immediate integration of perception and action feasibility analysis. APEX significantly outperforms standard LLMs and VLM-based models, demonstrating the necessity of explicit physics reasoning for bridging the gap between language-based intelligence and real-world task execution. The source code and experiment setup are publicly available at https://github.com/hwj20/APEX_EXP .

cs.RO↗

arXiv2025

Efficient Multi Subject Visual Reconstruction from fMRI Using Aligned Representations

This work introduces a novel approach to fMRI-based visual image reconstruction using a subject-agnostic common representation space. We show that the brain signals of the subjects can be aligned in this common space during training to form a semantically aligned common brain. This is leveraged to demonstrate that aligning subject-specific lightweight modules to a reference subject is significantly more efficient than traditional end-to-end training methods. Our approach excels in low-data scenarios. We evaluate our methods on different datasets, demonstrating that the common space is subject and dataset-agnostic.

eess.IV↗

arXiv2025

Learning to Lie: Reinforcement Learning Attacks Damage Human-AI Teams and Teams of LLMs

As artificial intelligence (AI) assistants become more widely adopted in safety-critical domains, it becomes important to develop safeguards against potential failures or adversarial attacks. A key prerequisite to developing these safeguards is understanding the ability of these AI assistants to mislead human teammates. We investigate this attack problem within the context of an intellective strategy game where a team of three humans and one AI assistant collaborate to answer a series of trivia questions. Unbeknownst to the humans, the AI assistant is adversarial. Leveraging techniques from Model-Based Reinforcement Learning (MBRL), the AI assistant learns a model of the humans' trust evolution and uses that model to manipulate the group decision-making process to harm the team. We evaluate two models -- one inspired by literature and the other data-driven -- and find that both can effectively harm the human team. Moreover, we find that in this setting our data-driven model is capable of accurately predicting how human agents appraise their teammates given limited information on prior interactions. Finally, we compare the performance of state-of-the-art LLM models to human agents on our influence allocation task to evaluate whether the LLMs allocate influence similarly to humans or if they are more robust to our attack. These results enhance our understanding of decision-making dynamics in small human-AI teams and lay the foundation for defense strategies.

cs.HC↗

arXiv2024

Attribute-Enhanced Similarity Ranking for Sparse Link Prediction

Link prediction is a fundamental problem in graph data. In its most realistic setting, the problem consists of predicting missing or future links between random pairs of nodes from the set of disconnected pairs. Graph Neural Networks (GNNs) have become the predominant framework for link prediction. GNN-based methods treat link prediction as a binary classification problem and handle the extreme class imbalance -- real graphs are very sparse -- by sampling (uniformly at random) a balanced number of disconnected pairs not only for training but also for evaluation. However, we show that the reported performance of GNNs for link prediction in the balanced setting does not translate to the more realistic imbalanced setting and that simpler topology-based approaches are often better at handling sparsity. These findings motivate Gelato, a similarity-based link-prediction method that applies (1) graph learning based on node attributes to enhance a topological heuristic, (2) a ranking loss for addressing class imbalance, and (3) a negative sampling scheme that efficiently selects hard training pairs via graph partitioning. Experiments show that Gelato outperforms existing GNN-based alternatives.

cs.LG↗

arXiv2024

Normalized Space Alignment: A Versatile Metric for Representation Analysis

We introduce a manifold analysis technique for neural network representations. Normalized Space Alignment (NSA) compares pairwise distances between two point clouds derived from the same source and having the same size, while potentially possessing differing dimensionalities. NSA can act as both an analytical tool and a differentiable loss function, providing a robust means of comparing and aligning representations across different layers and models. It satisfies the criteria necessary for both a similarity metric and a neural network loss function. We showcase NSA's versatility by illustrating its utility as a representation space analysis metric, a structure-preserving loss function, and a robustness analysis tool. NSA is not only computationally efficient but it can also approximate the global structural discrepancy during mini-batching, facilitating its use in a wide variety of neural network training paradigms.

cs.LG↗

arXiv2024

Global Human-guided Counterfactual Explanations for Molecular Properties via Reinforcement Learning

Counterfactual explanations of Graph Neural Networks (GNNs) offer a powerful way to understand data that can naturally be represented by a graph structure. Furthermore, in many domains, it is highly desirable to derive data-driven global explanations or rules that can better explain the high-level properties of the models and data in question. However, evaluating global counterfactual explanations is hard in real-world datasets due to a lack of human-annotated ground truth, which limits their use in areas like molecular sciences. Additionally, the increasing scale of these datasets provides a challenge for random search-based methods. In this paper, we develop a novel global explanation model RLHEX for molecular property prediction. It aligns the counterfactual explanations with human-defined principles, making the explanations more interpretable and easy for experts to evaluate. RLHEX includes a VAE-based graph generator to generate global explanations and an adapter to adjust the latent representation space to human-defined principles. Optimized by Proximal Policy Optimization (PPO), the global explanations produced by RLHEX cover 4.12% more input graphs and reduce the distance between the counterfactual explanation set and the input set by 0.47% on average across three molecular datasets. RLHEX provides a flexible framework to incorporate different human-designed principles into the counterfactual explanation generation process, aligning these explanations with domain expertise. The code and data are released at https://github.com/dqwang122/RLHEX.

cs.LG↗

arXiv2024

Dynamic Gradient Influencing for Viral Marketing Using Graph Neural Networks

The problem of maximizing the adoption of a product through viral marketing in social networks has been studied heavily through postulated network models. We present a novel data-driven formulation of the problem. We use Graph Neural Networks (GNNs) to model the adoption of products by utilizing both topological and attribute information. The resulting Dynamic Viral Marketing (DVM) problem seeks to find the minimum budget and minimal set of dynamic topological and attribute changes in order to attain a specified adoption goal. We show that DVM is NP-Hard and is related to the existing influence maximization problem. Motivated by this connection, we develop the idea of Dynamic Gradient Influencing (DGI) that uses gradient ranking to find optimal perturbations and targets low-budget and high influence non-adopters in discrete steps. We use an efficient strategy for computing node budgets and develop the ''Meta-Influence'' heuristic for assessing a node's downstream influence. We evaluate DGI against multiple baselines and demonstrate gains on average of 24% on budget and 37% on AUC on real-world attributed networks. Our code is publicly available at https://github.com/saurabhsharma1993/dynamic_viral_marketing.

cs.LG↗

arXiv2024

Learning Neural Contracting Dynamics: Extended Linearization and Global Guarantees

Global stability and robustness guarantees in learned dynamical systems are essential to ensure well-behavedness of the systems in the face of uncertainty. We present Extended Linearized Contracting Dynamics (ELCD), the first neural network-based dynamical system with global contractivity guarantees in arbitrary metrics. The key feature of ELCD is a parametrization of the extended linearization of the nonlinear vector field. In its most basic form, ELCD is guaranteed to be (i) globally exponentially stable, (ii) equilibrium contracting, and (iii) globally contracting with respect to some metric. To allow for contraction with respect to more general metrics in the data space, we train diffeomorphisms between the data space and a latent space and enforce contractivity in the latent space, which ensures global contractivity in the data space. We demonstrate the performance of ELCD on the high dimensional LASA, multi-link pendulum, and Rosenbrock datasets.

cs.LG↗

arXiv2023

DGCLUSTER: A Neural Framework for Attributed Graph Clustering via Modularity Maximization

Graph clustering is a fundamental and challenging task in the field of graph mining where the objective is to group the nodes into clusters taking into consideration the topology of the graph. It has several applications in diverse domains spanning social network analysis, recommender systems, computer vision, and bioinformatics. In this work, we propose a novel method, DGCluster, which primarily optimizes the modularity objective using graph neural networks and scales linearly with the graph size. Our method does not require the number of clusters to be specified as a part of the input and can also leverage the availability of auxiliary node level information. We extensively test DGCluster on several real-world datasets of varying sizes, across multiple popular cluster quality metrics. Our approach consistently outperforms the state-of-the-art methods, demonstrating significant performance gains in almost all settings.

cs.LG↗

arXiv2023

XplainLLM: A Knowledge-Augmented Dataset for Reliable Grounded Explanations in LLMs

Large Language Models (LLMs) have achieved remarkable success in natural language tasks, yet understanding their reasoning processes remains a significant challenge. We address this by introducing XplainLLM, a dataset accompanying an explanation framework designed to enhance LLM transparency and reliability. Our dataset comprises 24,204 instances where each instance interprets the LLM's reasoning behavior using knowledge graphs (KGs) and graph attention networks (GAT), and includes explanations of LLMs such as the decoder-only Llama-3 and the encoder-only RoBERTa. XplainLLM also features a framework for generating grounded explanations and the debugger-scores for multidimensional quality analysis. Our explanations include why-choose and why-not-choose components, reason-elements, and debugger-scores that collectively illuminate the LLM's reasoning behavior. Our evaluations demonstrate XplainLLM's potential to reduce hallucinations and improve grounded explanation generation in LLMs. XplainLLM is a resource for researchers and practitioners to build trust and verify the reliability of LLM outputs.

cs.CL↗

arXiv2023

Fragment-based Pretraining and Finetuning on Molecular Graphs

Property prediction on molecular graphs is an important application of Graph Neural Networks. 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.

cs.LG↗

arXiv2023

GNNX-BENCH: Unravelling the Utility of Perturbation-based GNN Explainers through In-depth Benchmarking

Numerous explainability methods have been proposed to shed light on the inner workings of GNNs. Despite the inclusion of empirical evaluations in all the proposed algorithms, the interrogative aspects of these evaluations lack diversity. As a result, various facets of explainability pertaining to GNNs, such as a comparative analysis of counterfactual reasoners, their stability to variational factors such as different GNN architectures, noise, stochasticity in non-convex loss surfaces, feasibility amidst domain constraints, and so forth, have yet to be formally investigated. Motivated by this need, we present a benchmarking study on perturbation-based explainability methods for GNNs, aiming to systematically evaluate and compare a wide range of explainability techniques. Among the key findings of our study, we identify the Pareto-optimal methods that exhibit superior efficacy and stability in the presence of noise. Nonetheless, our study reveals that all algorithms are affected by stability issues when faced with noisy data. Furthermore, we have established that the current generation of counterfactual explainers often fails to provide feasible recourses due to violations of topological constraints encoded by domain-specific considerations. Overall, this benchmarking study empowers stakeholders in the field of GNNs with a comprehensive understanding of the state-of-the-art explainability methods, potential research problems for further enhancement, and the implications of their application in real-world scenarios.

cs.LG↗

arXiv2023

Graph Encoding and Neural Network Approaches for Volleyball Analytics: From Game Outcome to Individual Play Predictions

This research aims to improve the accuracy of complex volleyball predictions and provide more meaningful insights to coaches and players. We introduce a specialized graph encoding technique to add additional contact-by-contact volleyball context to an already available volleyball dataset without any additional data gathering. We demonstrate the potential benefits of using graph neural networks (GNNs) on this enriched dataset for three different volleyball prediction tasks: rally outcome prediction, set location prediction, and hit type prediction. We compare the performance of our graph-based models to baseline models and analyze the results to better understand the underlying relationships in a volleyball rally. Our results show that the use of GNNs with our graph encoding yields a much more advanced analysis of the data, which noticeably improves prediction results overall. We also show that these baseline tasks can be significantly improved with simple adjustments, such as removing blocked hits. Lastly, we demonstrate the importance of choosing a model architecture that will better extract the important information for a certain task. Overall, our study showcases the potential strengths and weaknesses of using graph encodings in sports data analytics and hopefully will inspire future improvements in machine learning strategies across sports and applications by using graphbased encodings.

cs.LG↗

arXiv2023

Learning Prototype Classifiers for Long-Tailed Recognition

The problem of long-tailed recognition (LTR) has received attention in recent years due to the fundamental power-law distribution of objects in the real-world. Most recent works in LTR use softmax classifiers that are biased in that they correlate classifier norm with the amount of training data for a given class. In this work, we show that learning prototype classifiers addresses the biased softmax problem in LTR. Prototype classifiers can deliver promising results simply using Nearest-Class- Mean (NCM), a special case where prototypes are empirical centroids. We go one step further and propose to jointly learn prototypes by using distances to prototypes in representation space as the logit scores for classification. Further, we theoretically analyze the properties of Euclidean distance based prototype classifiers that lead to stable gradient-based optimization which is robust to outliers. To enable independent distance scales along each channel, we enhance Prototype classifiers by learning channel-dependent temperature parameters. Our analysis shows that prototypes learned by Prototype classifiers are better separated than empirical centroids. Results on four LTR benchmarks show that Prototype classifier outperforms or is comparable to state-of-the-art methods. Our code is made available at https://github.com/saurabhsharma1993/prototype-classifier-ltr.

cs.CV↗

arXiv2023

Robust Ante-hoc Graph Explainer using Bilevel Optimization

Explaining the decisions made by machine learning models for high-stakes applications is critical for increasing transparency and guiding improvements to these decisions. This is particularly true in the case of models for graphs, where decisions often depend on complex patterns combining rich structural and attribute data. While recent work has focused on designing so-called post-hoc explainers, the broader question of what constitutes a good explanation remains open. One intuitive property is that explanations should be sufficiently informative to reproduce the predictions given the data. In other words, a good explainer can be repurposed as a predictor. Post-hoc explainers do not achieve this goal as their explanations are highly dependent on fixed model parameters (e.g., learned GNN weights). To address this challenge, we propose RAGE (Robust Ante-hoc Graph Explainer), a novel and flexible ante-hoc explainer designed to discover explanations for graph neural networks using bilevel optimization, with a focus on the chemical domain. RAGE can effectively identify molecular substructures that contain the full information needed for prediction while enabling users to rank these explanations in terms of relevance. Our experiments on various molecular classification tasks show that RAGE explanations are better than existing post-hoc and ante-hoc approaches.

cs.LG↗