Generic Vision and Cross-Attention for Reaction Yield Prediction

Traditional reaction yield prediction is constrained by 1D quantum descriptors that lack explicit spatial information. To address this gap, a dual-modal Vision Cross-Attention architecture is proposed, fusing tabular physical-organic data with 2D molecular topologies. Notably, it is demonstrated that a generic computer vision backbone processing simple 2D skeletal structures independently outperforms purely quantum-based baselines. By synergizing both modalities, superior predictive accuracy compared to traditional methodologies is achieved by the optimal cross-attention framework (Test RMSE = 5.27%). Through mechanistic probing, active, descriptor-guided spatial querying is observed, effectively offloading macroscopic steric identification to the visual pathway. Furthermore, a dynamic chemical hierarchy is learned by the network to heavily prioritize critical steric bottlenecks, such as the aryl halide. Concurrently, residual skip connections are utilized to protect non-spatial electronic parameters from destructive attenuation during fusion. Collectively, a scalable and highly interpretable blueprint is provided for augmenting physical chemistry with deep visual learning.

ChemFusion: A Multimodal Cross-Attention Network for Reaction Yield Prediction

Forecasting the outcomes of transition-metal-catalyzed reactions is notoriously complex due to the interplay of diverse physical and chemical variables. A persistent computational bottleneck has been effectively merging broad electronic descriptors with the localized, three-dimensional geometry of the reactive site. To bridge this representation gap, we present ChemFusion, a hybrid neural network that fuses conventional electronic features with explicit 3D atomic coordinates. Using a cross-attention mechanism, the model enables global electronic states to dynamically attend to specific spatial constraints within un-pooled molecular point clouds. When benchmarked against a diverse library of cross-couplings, this approach delivers exceptional predictive performance, decisively surpassing traditional single-modality frameworks. Importantly, extracting the attention matrices reveals that the architecture autonomously learns to identify and penalize restrictive steric hindrances. This provides a physically grounded interpretability, demonstrating that spatially aware networks can navigate complex reaction sterics that standard statistical models typically miss.

Multimodal Molecular Representation Learning with Graph Neural Networks, Deep & Cross Networks, and SMILES Embeddings

Molecular property prediction often relies on isolated data modalities, where continuous 3D graph neural networks (GNNs) struggle to efficiently capture long-range topological dependencies and exact macroscopic heuristics. In this work, we introduce a parameter-efficient Tri-Branch Modular Fusion Neural Network that synthesizes three orthogonal modalities: 3D spatial geometry (SchNet), discrete topological grammar (SMILES via ChemBERTa), and explicit macroscopic physicochemical descriptors (Deep & Cross Network). By bypassing standard scalar readouts and employing a shared late-fusion architecture, the framework establishes a mathematically rigorous multimodal latent space that effectively resolves the arithmetic and oversmoothing limitations of local message passing. We evaluate the proposed architecture on the QM9 benchmark, targeting the extensive thermodynamic property of atomization energy at 0 K ($U_0^{\mathrm{atom}}$). Through systematic combinatorial ablation and latent bottleneck optimization ($d_e=64$), the tri-modal framework achieves a validation Mean Absolute Error (MAE) of 0.0207 eV. Operating with fewer than one million parameters, this architecture decisively surpasses the sub-chemical accuracy threshold and yields a substantial 20.6% error reduction over a strictly controlled geometric baseline. Ultimately, our findings demonstrate that integrating orthogonal macroscopic and topological data streams provides a synergistic, $\mathcal{O}(1)$ physical shortcut. This multimodal alignment offers a highly efficient alternative to brute-force parameter scaling, establishing a robust surrogate model for high-throughput virtual screening (HTVS) pipelines.

Beyond Symmetric Alignment: Spectral Diagnostics of Modality Imbalance in Vision-Language Models in the Medical Domain

Vision-Language Models (VLMs) struggle when applied to medical image-text data, yet the tools available to diagnose this failure remain limited. Existing representation alignment metrics are symmetric, collapsing both modalities into a single score and hiding which modality drives cross-modal degradation. We introduce the Spectral Alignment Score (SAS), an asymmetric metric that projects both modalities onto the principal eigenbasis of an anchor modality and computes eigenvalue-weighted per-eigenmode correlations, resulting in directional scores whose difference quantifies modality information imbalance. We embed SAS within a benchmarking framework evaluating 15 VLMs across natural and medical image-text datasets alongside 6 alignment metrics and bidirectional retrieval. Our experiments show that medical images retain richer structural information than their paired clinical reports, a directional asymmetry invisible to all competing metrics, and that SAS achieves the strongest zero-label correlation with retrieval performance in the medical domain, positioning it as a practical diagnostic tool for clinical deployment. Code is available at this URL: https://github.com/iamalegambetti/medical-vlms-assessment.

Competition-Aware CPC Forecasting with Near-Market Coverage

Cost-per-click (CPC) in paid search is a volatile auction outcome generated by a competitive landscape that is only partially observable from any single advertiser's history. Using Google Ads auction logs from a concentrated car-rental market (2021--2023), we forecast weekly CPC for 1,811 keyword series and approximate latent competition through complementary signals derived from keyword text, CPC trajectories, and geographic market structure. We construct (i) semantic neighborhoods and a semantic keyword graph from pretrained transformer-based representations of keyword text, (ii) behavioral neighborhoods via Dynamic Time Warping (DTW) alignment of CPC trajectories, and (iii) geographic-intent covariates capturing localized demand and marketplace heterogeneity. We extensively evaluate these signals both as stand-alone covariates and as relational priors in spatiotemporal graph forecasters, benchmarking them against strong statistical, neural, and time-series foundation-model baselines. Across methods, competition-aware augmentation improves stability and error profiles at business-relevant medium and longer horizons, where competitive regimes shift and volatility is most consequential. The results show that broad market-outcome coverage, combined with keyword-derived semantic and geographic priors, provides a scalable way to approximate latent competition and improve CPC forecasting in auction-driven markets.

Harmonizing the Deep: A Unified Information Pipeline for Robust Marine Biodiversity Assessment Across Heterogeneous Domains

Marine biodiversity monitoring requires scalability and reliability across complex underwater environments to support conservation and invasive-species management. Yet existing detection solutions often exhibit a pronounced deployment gap, with performance degrading sharply when transferred to new sites. This work establishes the foundational detection layer for a multi-year invasive species monitoring initiative targeting Arctic and Atlantic marine ecosystems. We address this challenge by developing a Unified Information Pipeline that standardises heterogeneous datasets into a comparable information flow and evaluates a fixed, deployment-relevant detector under controlled cross-domain protocols. Across multiple domains, we find that structural factors, such as scene composition, object density, and contextual redundancy, explain cross-domain performance loss more strongly than visual degradation such as turbidity, with sparse scenes inducing a characteristic "Context Collapse" failure mode. We further validate operational feasibility by benchmarking inference on low-cost edge hardware, showing that runtime optimisation enables practical sampling rates for remote monitoring. The results shift emphasis from image enhancement toward structure-aware reliability, providing a democratised tool for consistent marine ecosystem assessment.

MMCTOP: A Multimodal Textualization and Mixture-of-Experts Framework for Clinical Trial Outcome Prediction

Addressing the challenge of multimodal data fusion in high-dimensional biomedical informatics, we propose MMCTOP, a MultiModal Clinical-Trial Outcome Prediction framework that integrates heterogeneous biomedical signals spanning (i) molecular structure representations, (ii) protocol metadata and long-form eligibility narratives, and (iii) disease ontologies. MMCTOP couples schema-guided textualization and input-fidelity validation with modality-aware representation learning, in which domain-specific encoders generate aligned embeddings that are fused by a transformer backbone augmented with a drug-disease-conditioned sparse Mixture-of-Experts (SMoE). This design explicitly supports specialization across therapeutic and design subspaces while maintaining scalable computation through top-k routing. MMCTOP achieves consistent improvements in precision, F1, and AUC over unimodal and multimodal baselines on benchmark datasets, and ablations show that schema-guided textualization and selective expert routing contribute materially to performance and stability. We additionally apply temperature scaling to obtain calibrated probabilities, ensuring reliable risk estimation for downstream decision support. Overall, MMCTOP advances multimodal trial modeling by combining controlled narrative normalization, context-conditioned expert fusion, and operational safeguards aimed at auditability and reproducibility in biomedical informatics.

Cross-Platform E-Commerce Product Categorization and Recategorization: A Multimodal Hierarchical Classification Approach

This study addresses critical industrial challenges in e-commerce product categorization, namely platform heterogeneity and the structural limitations of existing taxonomies, by developing and deploying a multimodal hierarchical classification framework. Using a dataset of 271,700 products from 40 international fashion e-commerce platforms, we integrate textual features (RoBERTa), visual features (ViT), and joint vision--language representations (CLIP). We investigate fusion strategies, including early, late, and attention-based fusion within a hierarchical architecture enhanced by dynamic masking to ensure taxonomic consistency. Results show that CLIP embeddings combined via an MLP-based late-fusion strategy achieve the highest hierarchical F1 (98.59\%), outperforming unimodal baselines. To address shallow or inconsistent categories, we further introduce a self-supervised ``product recategorization'' pipeline using SimCLR, UMAP, and cascade clustering, which discovered new, fine-grained categories (e.g., subtypes of ``Shoes'') with cluster purities above 86\%. Cross-platform experiments reveal a deployment-relevant trade-off: complex late-fusion methods maximize accuracy with diverse training data, while simpler early-fusion methods generalize more effectively to unseen platforms. Finally, we demonstrate the framework's industrial scalability through deployment in EURWEB's commercial transaction intelligence platform via a two-stage inference pipeline, combining a lightweight RoBERTa stage with a GPU--accelerated multimodal stage to balance cost and accuracy.

C-PATH: Conversational Patient Assistance and Triage in Healthcare System

Navigating healthcare systems can be complex and overwhelming, creating barriers for patients seeking timely and appropriate medical attention. In this paper, we introduce C-PATH (Conversational Patient Assistance and Triage in Healthcare), a novel conversational AI system powered by large language models (LLMs) designed to assist patients in recognizing symptoms and recommending appropriate medical departments through natural, multi-turn dialogues. C-PATH is fine-tuned on medical knowledge, dialogue data, and clinical summaries using a multi-stage pipeline built on the LLaMA3 architecture. A core contribution of this work is a GPT-based data augmentation framework that transforms structured clinical knowledge from DDXPlus into lay-person-friendly conversations, allowing alignment with patient communication norms. We also implement a scalable conversation history management strategy to ensure long-range coherence. Evaluation with GPTScore demonstrates strong performance across dimensions such as clarity, informativeness, and recommendation accuracy. Quantitative benchmarks show that C-PATH achieves superior performance in GPT-rewritten conversational datasets, significantly outperforming domain-specific baselines. C-PATH represents a step forward in the development of user-centric, accessible, and accurate AI tools for digital health assistance and triage.

Optimizing Luxury Vehicle Dealership Networks: A Graph Neural Network Approach to Site Selection

This study presents a novel application of Graph Neural Networks (GNNs) to optimize dealership network planning for a luxury car manufacturer in the U.S. By conducting a comprehensive literature review on dealership location determinants, the study identifies 65 county-level explanatory variables, augmented by two additional measures of regional interconnectedness derived from social and mobility data. An ablation study involving 34 variable combinations and ten state-of-the-art GNN operators reveals key insights into the predictive power of various variables, particularly highlighting the significance of competition, demographic factors, and mobility patterns in influencing dealership location decisions. The analysis pinpoints seven specific counties as promising targets for network expansion. This research not only illustrates the effectiveness of GNNs in solving complex geospatial decision-making problems but also provides actionable recommendations and valuable methodological insights for industry practitioners.