arXiv subjects

Ivan Garibay

Publications and source records attributed to Ivan Garibay.

At least 19 recordsLinked to original sources

arXiv2026

Beyond Tokens: Probing Higher-Order Epistasis in Learned Protein Representations

Protein fitness landscapes contain nonlinear interactions in which mutation effects depend on other residues. We introduce ORBIT, an Order-Resolved Benchmarking of Interaction Transformations framework that separates interaction presence, representation accessibility, and functional recovery. ORBIT first validates Walsh-based diagnostics on synthetic landscapes with known interaction order, then analyzes the experimentally measured GB1 fitness landscape under the FLIP 2-vs-rest setting. We compare ridge regression, a standard MLP, independent tokens, nonlinear independent tokens, and Residual Interaction Tokenization (RIT). Across 20 paired training seeds, the primary two-hidden-layer comparison found no significant architecture differences in FLIP test R^2, third- or fourth-order functional recovery, or final-layer third- or fourth-order accessibility. However, RIT significantly increased pairwise accessibility at the token stage relative to both independent-token controls (Delta A_tok,2 = 0.2468, d_z = 1.67, Holm-adjusted p = 1.14 x 10^-5), without a detectable downstream higher-order advantage. A pre-specified depth/capacity analysis showed that deeper MLPs improved FLIP prediction, third-order functional recovery, and final-layer third-order accessibility; fourth-order accessibility also improved relative to the shallow MLP but remained below zero in absolute held-out R^2. ORBIT therefore reveals representation-level changes hidden by conventional prediction metrics and distinguishes early interaction-aware encoding from higher-order structure constructed by downstream nonlinear capacity.

q-bio.QM↗

arXiv2026

BRIDGE: Bottleneck-Aware Regulator-Set Inference and Diagnosis for Cooperative Gene Regulatory Recovery

Cooperative gene regulation often depends on groups of regulators acting jointly, but most gene regulatory network (GRN) inference methods output pairwise regulator-target rankings. We introduce Bottleneck-Aware Regulator-Set Inference and Diagnosis (BRIDGE), a framework for complete regulator-set recovery, and Targeted Recovery Attribution for Cooperative Evaluation (TRACE), a diagnostic suite that attributes failures to retrieval, set-level scoring, decoding, and evaluation bottlenecks. TRACE includes a leak-free mechanism-mismatch cooperativity stress test in which cooperative targets are generated by random nonlinear mechanisms rather than product interactions. This design avoids feature-mechanism circularity: Residual higher-order set scoring (Residual HOS2) operates on raw expression vectors without handcrafted product-correlation features. Across 30 matched seed-cooperativity settings, Residual HOS2 improves Jaccard similarity from 0.382 to 0.460, recall from 0.522 to 0.597, and exact recovery from 0.053 to 0.113 over a decomposable pairwise set scorer (PairS2), although exact recovery remains low. On SERGIO DS3, oracle retrieval and TRACE show that candidate coverage is necessary but insufficient because set-level misranking remains the dominant source of exact-recovery failure. PairS2 proposal followed by Residual HOS2 reranking reduces HOS2-scored candidate sets by 94-97% while largely preserving exact-recovery behavior. These results distinguish edge ranking, candidate retrieval, set-level scoring, and exact cooperative regulator-set recovery as separate objectives.

cs.LG↗

arXiv2026

Adaptive Multi-Expert Graph Transformer for Interpretable EEG-Based Diagnostics

Electroencephalographic (EEG) abnormalities arise from dynamic changes in neural synchrony across spatial and temporal scales, yet many computational approaches reduce these dynamics to static features. We present a Spatial Multi-Expert Graph Transformer that models each EEG recording as a sequence of dynamic functional connectivity graphs. Time-resolved connectivity is estimated using the weighted Phase Lag Index (wPLI), and hierarchical graph encoding aggregates information from electrode to regional and global levels. A multi-expert transformer architecture enables subtype-aware reasoning, with a gating mechanism adaptively fusing expert outputs for global abnormality prediction. Experiments on the TUAB dataset show competitive abnormal EEG detection performance and demonstrate the potential of dynamic graph modeling with adaptive expert fusion for interpretable, subtype-aware spatial--temporal analysis.

cs.LG↗

arXiv2026

MotifRole-Diff: Risk-Optimal Role-Aware Corruption for Masked Molecular Graph Diffusion

Masked discrete diffusion for molecular graph generation typically applies a uniform corruption schedule to all tokens in a lossless graph-to-sequence representation, implicitly treating structurally heterogeneous molecular components as equally difficult and equally important to reconstruct. However, different molecular graph token roles exhibit substantial variation in denoising difficulty and their influence on the decoded molecule, motivating role-specific corruption strategies. We introduce MotifRole-Diff, a role-aware corruption process that allocates masking rates according to empirically measured denoising difficulty and graph-level perturbation impact while preserving the model architecture, clean sequence space, and lossless molecular-graph decoder. We formulate schedule selection as the risk-optimal allocation of a fixed masking budget across token roles. Our theorem characterizes optimality for the modeled role-weighted residual risk, while downstream generation performance is evaluated empirically. Under matched architecture, training budget, and sampling compute, MotifRole-Diff improves validity on QM9 from 0.905 to 0.944 while reducing FCD from 1.701 to 1.609, and on MOSES improves validity from 0.920 to 0.938 while reducing FCD from 2.125 to 1.850. Role-wise diagnostics further show improved reconstruction across molecular graph token categories. Together, these matched-compute results indicate that structurally informed corruption is a more effective masking strategy than uniform schedules for serialized molecular graph diffusion.

cs.LG↗

arXiv2026

Smarter Saboteurs, Better Fixers: Scaling & Security in Linear Multi-Agent Workflows

As LLM-based multi-agent systems (MAS) are deployed in the wild, the resilience of their collaboration structures against adversarial compromise becomes a critical safety concern. Attackers may leverage prompt-injection or jailbreaking to sabotage individual agents within MAS workflows, but the interaction between model scaling and system-level resilience remains poorly understood. This paper investigates how model scale affects the security of linear multi-agent workflows. Our experiments across scales of two open-weight model families on the HumanEval benchmark reveal a compliance-correction symmetry: larger models are far more likely to faithfully execute malicious instructions, with the control-to-malicious performance drop reaching 53.7pp at 27B in uncorrected pipelines. However, appending a lightweight terminal Fixer stage collapses this to 0.6pp and restores statistical parity with control-level performance, demonstrating that strictly linear collaboration structures can be viable and resilient to adversaries at this scale, and suggesting that the brittleness previously attributed to linear topology may stem from a lack of correction.

cs.MA↗

arXiv2026

ConRetroBert: EMA Stabilized Dual Encoders for Template-Based Single-Step Retrosynthesis

Template based single step retrosynthesis predicts reactants by selecting and applying an explicit reaction template, making each prediction traceable to a chemical transformation rule. This is useful for synthesis planning, but template based methods are often viewed as less competitive than template free models because template prediction is commonly formulated as global classification over a long tailed rule library. We argue that this weakness is not inherent to templates, but to the learning formulation. We present ConRetroBert, a dual encoder framework that reframes template based retrosynthesis as dense product template retrieval followed by candidate set listwise ranking. Stage 1 uses contrastive pretraining to learn a shared embedding space between products and reaction templates. Stage 2 refines template ranking over mined hard negative candidate sets with a multi positive listwise objective. To enable template side adaptation without destabilizing hard negative mining, ConRetroBert uses a slow moving exponential moving average template encoder for retrieval bank construction while updating the live template encoder through the ranking loss. On the local USPTO-50k benchmark, Stage 2 candidate set ranking improves top-1 reaction accuracy from 50.5% to 61.3%, while EMA stabilized template adaptation further improves it to 62.4%. Fine tuning from a leakage controlled USPTO-Full checkpoint reaches 75.4% top-1 accuracy on USPTO-50k. We also show that retrieval based template prediction is strong in the long tail of rare templates, and that many correct reactant predictions arise from alternative explicit templates rather than only the recorded positive label. Code and data are available at https://github.com/JahidBasher/ConRetroBert.

cs.LG↗

arXiv2026

When Policies Cannot Be Retrained: A Unified Closed-Form View of Post-Training Steering in Offline Reinforcement Learning

Offline reinforcement learning (RL) can learn effective policies from fixed datasets, but deployment objectives may change after training, and in many applications the trained actor cannot be retrained because of data, cost, or governance constraints. We study deployment-time adaptation for frozen offline actors using Product-of-Experts (PoE) composition with a goal-conditioned prior. Our main practical finding is graceful degradation rather than universal performance gain: under degraded or random priors, precision-weighted composition remains anchored to the frozen actor, while additive and prior-only adaptation collapse, and a KL-budget selector often recovers a near-oracle operating point. We also make explicit a closed-form identity in the frozen-actor setting: for diagonal-Gaussian actors and priors, PoE with coefficient alpha yields the same deterministic policy as KL-regularized adaptation with beta = alpha / (1 - alpha), with posterior covariances differing only by a global scalar factor. Empirically, across four D4RL environments (3,900 MuJoCo episodes), we observe a 4/5/3 HELP/FROZEN/HURT split. Extending the analysis to six harder cells and two AntMaze diagnostics reveals an actor-competence ceiling: medium-expert remains HURT in all 9 cells at every tested alpha, while AntMaze with a behavior-cloned frozen actor yields zero success for all composition rules. Overall, PoE and KL-regularized adaptation are best viewed as a single actor-anchored safety mechanism for deployment-time steering.

cs.LG↗

arXiv2026

Learning Stable Predictors from Weak Supervision under Distribution Shift

Learning from weak, proxy, or relative supervision is common when ground-truth labels are unavailable, but robustness under distribution shift remains poorly understood because the supervision mechanism itself may change across environments. We formalize this phenomenon as supervision drift, defined as changes in $P(y \mid x, c)$ across contexts, and study it in CRISPR-Cas13d transcriptomic perturbation experiments where guide efficacy is inferred indirectly from RNA-seq responses. Using publicly available data spanning two human cell lines and multiple post-induction timepoints, we construct a controlled non-IID benchmark with explicit domain (cell line) and temporal shifts, while reusing a fixed weak-label construction across all contexts to avoid changing targets. Across linear and tree-based models, weak supervision supports meaningful learning in-domain (ridge $R^2 = 0.356$, Spearman $\rho = 0.442$) and partial cross-cell-line transfer ($\rho \approx 0.40$). In contrast, temporal transfer collapses across all model classes considered, yielding negative $R^2$ and weak or near-zero $\rho$ (ridge $R^2 = -0.145$, $\rho = 0.008$; XGBoost $R^2 = -0.155$, $\rho = 0.056$; random forest $R^2 = -0.322$, $\rho = 0.139$). Additional robustness analyses using externally recomputed weak labels, shift-score quantification, and simple mitigation baselines preserve the same qualitative pattern. Feature-label association and feature-importance analyses remain relatively stable across cell lines but change sharply over time, indicating that failures arise from supervision drift rather than model capacity or simple covariate shift. These results show that strong in-domain performance under weak supervision can be misleading and motivate feature stability as a lightweight diagnostic for non-transferability before deployment.

cs.LG↗

arXiv2026

UAT-LITE: Inference-Time Uncertainty-Aware Attention for Pretrained Transformers

Neural NLP models are often miscalibrated and overconfident, assigning high confidence to incorrect predictions and failing to express uncertainty during internal evidence aggregation. This undermines selective prediction and high-stakes deployment. Post-hoc calibration methods adjust output probabilities but leave internal computation unchanged, while ensemble and Bayesian approaches improve uncertainty at substantial training or storage cost. We propose UAT-LITE, an inference-time framework that makes self-attention uncertainty-aware via Monte Carlo dropout in pretrained transformer classifiers. Unlike output-level calibration (e.g., TS), UAT-LITE injects epistemic uncertainty directly into attention, enabling uncertainty-aware routing during contextualization and token-level diagnostic signals beyond global logit rescaling. Token-level epistemic uncertainty is estimated from stochastic forward passes and used to modulate self-attention during contextualization, without modifying pretrained weights or training objectives. We additionally introduce a layer-wise variance decomposition to diagnose how predictive uncertainty accumulates across transformer depth. Across SQuAD 2.0 answerability, MNLI, and SST-2, UAT-LITE achieves an average relative ECE reduction of approximately 20% compared with a fine-tuned BERT-base baseline while preserving accuracy, and yields more informative uncertainty behavior for selective prediction under distribution shift.

cs.AI↗

arXiv2025

BIOGEN: Evidence-Grounded Multi-Agent Reasoning Framework for Transcriptomic Interpretation in Antimicrobial Resistance

Interpreting gene clusters from RNA sequencing (RNA-seq) remains challenging, especially in antimicrobial resistance studies where mechanistic insight is important for hypothesis generation. Existing pathway enrichment methods can summarize co-expressed modules, but they often provide limited cluster-specific explanations and weak connections to supporting literature. We present BIOGEN, an evidence-grounded multi-agent framework for post hoc interpretation of RNA-seq transcriptional modules. BIOGEN combines biomedical retrieval, structured reasoning, and multi-critic verification to generate traceable cluster-level explanations with explicit evidence and confidence labels. On a primary Salmonella enterica dataset, BIOGEN achieved strong biological grounding, including BERTScore 0.689, Semantic Alignment Score 0.715, KEGG Functional Similarity 0.342, and a hallucination rate of 0.000, compared with 0.100 for an LLM-only baseline. Across four additional bacterial RNA-seq datasets, BIOGEN also maintained zero hallucination under the same fixed pipeline. In comparisons with representative open-source agentic AI baselines, BIOGEN was the only framework that consistently preserved zero hallucination across all five datasets. These findings suggest that retrieval alone is not enough for reliable biological interpretation, and that evidence-grounded orchestration is important for transparent and source-traceable transcriptomic reasoning.

q-bio.QM↗

arXiv2025

Explainable Detection of Implicit Influential Patterns in Conversations via Data Augmentation

In the era of digitalization, as individuals increasingly rely on digital platforms for communication and news consumption, various actors employ linguistic strategies to influence public perception. While models have become proficient at detecting explicit patterns, which typically appear in texts as single remarks referred to as utterances, such as social media posts, malicious actors have shifted toward utilizing implicit influential verbal patterns embedded within conversations. These verbal patterns aim to mentally penetrate the victim's mind in order to influence them, enabling the actor to obtain the desired information through implicit means. This paper presents an improved approach for detecting such implicit influential patterns. Furthermore, the proposed model is capable of identifying the specific locations of these influential elements within a conversation. To achieve this, the existing dataset was augmented using the reasoning capabilities of state-of-the-art language models. Our designed framework resulted in a 6% improvement in the detection of implicit influential patterns in conversations. Moreover, this approach improved the multi-label classification tasks related to both the techniques used for influence and the vulnerability of victims by 33% and 43%, respectively.

cs.CL↗

arXiv2025

Predicting Through Generation: Why Generation Is Better for Prediction

This paper argues that generating output tokens is more effective than using pooled representations for prediction tasks because token-level generation retains more mutual information. Since LLMs are trained on massive text corpora using next-token prediction, generation aligns naturally with their learned behavior. Using the Data Processing Inequality (DPI), we provide both theoretical and empirical evidence supporting this claim. However, autoregressive models face two key challenges when used for prediction: (1) exposure bias, where the model sees ground truth tokens during training but relies on its own predictions during inference, leading to errors, and (2) format mismatch, where discrete tokens do not always align with the tasks required output structure. To address these challenges, we introduce PredGen(Predicting Through Generating), an end to end framework that (i) uses scheduled sampling to reduce exposure bias, and (ii) introduces a task adapter to convert the generated tokens into structured outputs. Additionally, we introduce Writer-Director Alignment Loss (WDAL), which ensures consistency between token generation and final task predictions, improving both text coherence and numerical accuracy. We evaluate PredGen on multiple classification and regression benchmarks. Our results show that PredGen consistently outperforms standard baselines, demonstrating its effectiveness in structured prediction tasks.

cs.CL↗

arXiv2025

User Profile with Large Language Models: Construction, Updating, and Benchmarking

User profile modeling plays a key role in personalized systems, as it requires building accurate profiles and updating them with new information. In this paper, we present two high-quality open-source user profile datasets: one for profile construction and another for profile updating. These datasets offer a strong basis for evaluating user profile modeling techniques in dynamic settings. We also show a methodology that uses large language models (LLMs) to tackle both profile construction and updating. Our method uses a probabilistic framework to predict user profiles from input text, allowing for precise and context-aware profile generation. Our experiments demonstrate that models like Mistral-7b and Llama2-7b perform strongly in both tasks. LLMs improve the precision and recall of the generated profiles, and high evaluation scores confirm the effectiveness of our approach.

cs.CL↗

arXiv2024

Fair Bilevel Neural Network (FairBiNN): On Balancing fairness and accuracy via Stackelberg Equilibrium

The persistent challenge of bias in machine learning models necessitates robust solutions to ensure parity and equal treatment across diverse groups, particularly in classification tasks. Current methods for mitigating bias often result in information loss and an inadequate balance between accuracy and fairness. To address this, we propose a novel methodology grounded in bilevel optimization principles. Our deep learning-based approach concurrently optimizes for both accuracy and fairness objectives, and under certain assumptions, achieving proven Pareto optimal solutions while mitigating bias in the trained model. Theoretical analysis indicates that the upper bound on the loss incurred by this method is less than or equal to the loss of the Lagrangian approach, which involves adding a regularization term to the loss function. We demonstrate the efficacy of our model primarily on tabular datasets such as UCI Adult and Heritage Health. When benchmarked against state-of-the-art fairness methods, our model exhibits superior performance, advancing fairness-aware machine learning solutions and bridging the accuracy-fairness gap. The implementation of FairBiNN is available on https://github.com/yazdanimehdi/FairBiNN.

cs.LG↗

arXiv2024

Analyzing X's Web of Influence: Dissecting News Sharing Dynamics through Credibility and Popularity with Transfer Entropy and Multiplex Network Measures

The dissemination of news articles on social media platforms significantly impacts the public's perception of global issues, with the nature of these articles varying in credibility and popularity. The challenge of measuring this influence and identifying key propagators is formidable. Traditional graph-based metrics such as different centrality measures and node degree methods offer some insights into information flow but prove insufficient for identifying hidden influencers in large-scale social media networks such as X (previously known as Twitter). This study adopts and enhances a non-parametric framework based on Transfer Entropy to elucidate the influence relationships among X users. It further categorizes the distribution of influence exerted by these actors through the innovative use of multiplex network measures within a social media context, aiming to pinpoint influential actors during significant world events. The methodology was applied to three distinct events, and the findings revealed that actors in different events leveraged different types of news articles and influenced distinct sets of actors based on the news category. Notably, we found that actors disseminating trustworthy news articles to influence others occasionally resort to untrustworthy sources. However, the converse scenario, wherein actors predominantly using untrustworthy news types switch to trustworthy sources for influence, is less prevalent. This asymmetry suggests a discernible pattern in the strategic use of news articles for influence across social media networks, highlighting the nuanced roles of trustworthiness and popularity in the spread of information and influence.

cs.SI↗

arXiv2024

Agent-Based Modeling of C. Difficile Spread in Hospitals: Assessing Contribution of High-Touch vs. Low-Touch Surfaces and Inoculations' Containment Impact

Health issues and pandemics remain paramount concerns in the contemporary era. Clostridioides Difficile Infection (CDI) stands out as a critical healthcare-associated infection with global implications. Effectively understanding the mechanisms of infection dissemination within healthcare units and hospitals is imperative to implement targeted containment measures. In this study, we address the limitations of prior research by Sulyok et al., where they delineated two distinct categories of surfaces as high-touch and low-touch fomites, and subsequently evaluated the viral spread contribution of each surface utilizing mathematical modeling and Ordinary Differential Equations (ODE). Acknowledging the indispensable role of spatial features and heterogeneity in the modeling of hospital and healthcare settings, we employ agent-based modeling to capture new insights. By incorporating spatial considerations and heterogeneous patients, we explore the impact of high-touch and low-touch surfaces on contamination transmission between patients. Furthermore, the study encompasses a comprehensive assessment of various cleaning protocols, with differing intervals and detergent cleaning efficacies, in order to identify the most optimal cleaning strategy and the most important factor amidst the array of alternatives. Our results indicate that, among various factors, the frequency of cleaning intervals is the most critical element for controlling the spread of CDI in a hospital environment.

cs.MA↗

arXiv2024

Controlling the Misinformation Diffusion in Social Media by the Effect of Different Classes of Agents

The rapid and widespread dissemination of misinformation through social networks is a growing concern in today's digital age. This study focused on modeling fake news diffusion, discovering the spreading dynamics, and designing control strategies. A common approach for modeling the misinformation dynamics is SIR-based models. Our approach is an extension of a model called 'SBFC' which is a SIR-based model. This model has three states, Susceptible, Believer, and Fact-Checker. The dynamics and transition between states are based on neighbors' beliefs, hoax credibility, spreading rate, probability of verifying the news, and probability of forgetting the current state. Our contribution is to push this model to real social networks by considering different classes of agents with their characteristics. We proposed two main strategies for confronting misinformation diffusion. First, we can educate a minor class, like scholars or influencers, to improve their ability to verify the news or remember their state longer. The second strategy is adding fact-checker bots to the network to spread the facts and influence their neighbors' states. Our result shows that both of these approaches can effectively control the misinformation spread.

cs.MA↗

arXiv2022

Resilience from Diversity: Population-based approach to harden models against adversarial attacks

Traditional deep learning networks (DNN) exhibit intriguing vulnerabilities that allow an attacker to force them to fail at their task. Notorious attacks such as the Fast Gradient Sign Method (FGSM) and the more powerful Projected Gradient Descent (PGD) generate adversarial samples by adding a magnitude of perturbation $ε$ to the input's computed gradient, resulting in a deterioration of the effectiveness of the model's classification. This work introduces a model that is resilient to adversarial attacks. Our model leverages an established mechanism of defense which utilizes randomness and a population of DNNs. More precisely, our model consists of a population of $n$ diverse submodels, each one of them trained to individually obtain a high accuracy for the task at hand, while forced to maintain meaningful differences in their weights. Each time our model receives a classification query, it selects a submodel from its population at random to answer the query. To counter the attack transferability, diversity is introduced and maintained in the population of submodels. Thus introducing the concept of counter linking weights. A Counter-Linked Model (CLM) consists of a population of DNNs of the same architecture where a periodic random similarity examination is conducted during the simultaneous training to guarantee diversity while maintaining accuracy. Though the randomization technique proved to be resilient against adversarial attacks, we show that by retraining the DNNs ensemble or training them from the start with counter linking would enhance the robustness by around 20\% when tested on the MNIST dataset and at least 15\% when tested on the CIFAR-10 dataset. When CLM is coupled with adversarial training, this defense mechanism achieves state-of-the-art robustness.

cs.LG↗