We demonstrate that this assumption imposes performance limitations in particular on difficult problem instances.

Structure-based and ligand-based computational drug design have traditionally relied on disjoint data sources and modeling assumptions, limiting their joint use at scale. In this work, we introduce Contrastive Geometric Learning for Unified Computational Drug Design (ConGLUDe), a single contrastive geometric model that unifies structure- and ligand-based training. ConGLUDe couples a geometric protein encoder that produces whole-protein representations and implicit embeddings of predicted binding sites with a fast ligand encoder, removing the need for pre-defined pockets. By aligning ligands with both global protein representations and multiple candidate binding sites through contrastive learning, ConGLUDe supports ligand-conditioned pocket prediction in addition to virtual screening and target fishing, while being trained jointly on protein-ligand complexes and large-scale bioactivity data. Across diverse benchmarks, ConGLUDe achieves state-of-the-art zero-shot virtual screening performance in settings where no binding pocket information is provided as input, substantially outperforms existing methods on a challenging target fishing task, and demonstrates competitive ligand-conditioned pocket selection. These results highlight the advantages of unified structure-ligand training and position ConGLUDe as a step toward general-purpose foundation models for drug discovery.

Reichel (2025) defined the bariance as a pairwise-difference measure that can be rewritten in linear time using only scalar sums. We extend this idea to the covariance matrix by showing that the standard matrix expression involving the uncentered Gram matrix and a correction term is algebraically identical to the pairwise-difference definition while avoiding explicit centering. The computation then reduces to one outer product of dimension p-by-p and a single subtraction. Benchmarks in Python show clear runtime gains, especially when BLAS optimizations are absent. Optionally faster Gram-matrix routines such as RXTX (Rybin et al., 2025) further reduce overall cost.

Phishing remains one of the most prevalent online threats, exploiting human trust to harvest sensitive credentials. Existing URL- and HTML-based detection systems struggle against obfuscation and visual deception. This paper presents \textbf{PhishSnap}, a privacy-preserving, on-device phishing detection system leveraging perceptual hashing (pHash). Implemented as a browser extension, PhishSnap captures webpage screenshots, computes visual hashes, and compares them against legitimate templates to identify visually similar phishing attempts. A \textbf{2024 dataset of 10,000 URLs} (70\%/20\%/10\% train/validation/test) was collected from PhishTank and Netcraft. Due to security takedowns, a subset of phishing pages was unavailable, reducing dataset diversity. The system achieved \textbf{0.79 accuracy}, \textbf{0.76 precision}, and \textbf{0.78 recall}, showing that visual similarity remains a viable anti-phishing measure. The entire inference process occurs locally, ensuring user privacy and minimal latency.

Federated learning must address heterogeneity, strict communication and computation limits, and privacy while ensuring performance. We propose an operator-theoretic framework that maps the $L^2$-optimal solution into a reproducing kernel Hilbert space (RKHS) via a forward operator, approximates it using available data, and maps back with the inverse operator, yielding a gradient-free scheme. Finite-sample bounds are derived using concentration inequalities over operator norms, and the framework identifies a data-dependent hypothesis space with guarantees on risk, error, robustness, and approximation. Within this space we design efficient kernel machines leveraging the space folding property of Kernel Affine Hull Machines. Clients transfer knowledge via a scalar space folding measure, reducing communication and enabling a simple differentially private protocol: summaries are computed from noise-perturbed data matrices in one step, avoiding per-round clipping and privacy accounting. The induced global rule requires only integer minimum and equality-comparison operations per test point, making it compatible with fully homomorphic encryption (FHE). Across four benchmarks, the gradient-free FL method with fixed encoder embeddings matches or outperforms strong gradient-based fine-tuning, with gains up to 23.7 points. In differentially private experiments, kernel smoothing mitigates accuracy loss in high-privacy regimes. The global rule admits an FHE realization using $Q \times C$ encrypted minimum and $C$ equality-comparison operations per test point, with operation-level benchmarks showing practical latencies. Overall, the framework provides provable guarantees with low communication, supports private knowledge transfer via scalar summaries, and yields an FHE-compatible prediction rule offering a mathematically grounded alternative to gradient-based federated learning under heterogeneity.

Machine learning models perform well across domains such as diagnostics, weather forecasting, NLP, and autonomous driving, but their limited uncertainty handling restricts use in safety-critical settings. Traditional neural networks often fail to detect out-of-domain (OOD) data and may output confident yet incorrect predictions. Bayesian neural networks (BNNs) address this by providing probabilistic estimates, but incur high computational cost because predictions require sampling weight distributions and multiple forward passes. The Probabilistic Forward Pass (PFP) offers a highly efficient approximation to Stochastic Variational Inference (SVI) by assuming Gaussian-distributed weights and activations, enabling fully analytic uncertainty propagation and replacing sampling with a single deterministic forward pass. We present an end-to-end pipeline for training, compiling, optimizing, and deploying PFP-based BNNs on embedded ARM CPUs. Using the TVM deep learning compiler, we implement a dedicated library of Gaussian-propagating operators for multilayer perceptrons and convolutional neural networks, combined with manual and automated tuning strategies. Ablation studies show that PFP consistently outperforms SVI in computational efficiency, achieving speedups of up to 4200x for small mini-batches. PFP-BNNs match SVI-BNNs on Dirty-MNIST in accuracy, uncertainty estimation, and OOD detection while greatly reducing compute cost. These results highlight the potential of combining Bayesian approximations with code generation to enable efficient BNN deployment on resource-constrained systems.

Spatiotemporal forecasting on transportation networks is a complex task that requires understanding how traffic nodes interact within a dynamic, evolving system dictated by traffic flow dynamics and social behavioral patterns. The importance of transportation networks and ITS for modern mobility and commerce necessitates forecasting models that are not only accurate but also interpretable, efficient, and robust under structural or temporal perturbations. Recent approaches, particularly Transformer-based architectures, have improved predictive performance but often at the cost of high computational overhead and diminished architectural interpretability. In this work, we introduce Weaver, a novel attention-based model that applies Kronecker product approximations (KPA) to decompose the PN X PN spatiotemporal attention of O(P^2N^2) complexity into local P X P temporal and N X N spatial attention maps. This Kronecker attention map enables our Parallel-Kronecker Matrix-Vector product (P2-KMV) for efficient spatiotemporal message passing with O(P^2N + N^2P) complexity. To capture real-world traffic dynamics, we address the importance of negative edges in modeling traffic behavior by introducing Valence Attention using the continuous Tanimoto coefficient (CTC), which provides properties conducive to precise latent graph generation and training stability. To fully utilize the model's learning capacity, we introduce the Traffic Phase Dictionary for self-conditioning. Evaluations on PEMS-BAY and METR-LA show that Weaver achieves competitive performance across model categories while training more efficiently.