Structure-based drug design (SBDD) focuses on designing small-molecule ligands that bind to specific protein pockets. Computational methods are integral in modern SBDD workflows and often make use of virtual screening methods via docking or pharmacophore search. Modern generative modeling approaches have focused on improving novel ligand discovery by enabling de novo design. In this work, we recognize that these tasks share a common structure and can therefore be represented as different instantiations of a consistent generative modeling framework. We propose a unified approach in OMTRA, a multi-modal flow matching model that flexibly performs many tasks relevant to SBDD, including some with no analogue in conventional workflows. Additionally, we curate a dataset of 500M 3D molecular conformers, complementing protein-ligand data and expanding the chemical diversity available for training. OMTRA obtains state of the art performance on pocket-conditioned de novo design and docking; however, the effects of large-scale pretraining and multi-task training are modest. All code, trained models, and dataset for reproducing this work are available at https://github.com/gnina/OMTRA

Large Language Model(LLM) inference demands massive compute and energy, making domain-specific tasks expensive and unsustainable. As foundation models keep scaling, we ask: Is bigger always better for hardware design? Our work tests this by evaluating Small Language Models coupled with a curated agentic AI framework on NVIDIA's Comprehensive Verilog Design Problems(CVDP) benchmark. Results show that agentic workflows: through task decomposition, iterative feedback, and correction - not only unlock near-LLM performance at a fraction of the cost but also create learning opportunities for agents, paving the way for efficient, adaptive solutions in complex design tasks.

Unsupervised anomaly-based intrusion detection requires models that can generalize to attack patterns not observed during training. This work presents the first large-scale evaluation of hybrid quantum-classical (HQC) autoencoders for this task. We construct a unified experimental framework that iterates over key quantum design choices, including quantum-layer placement, measurement approach, variational and non-variational formulations, and latent-space regularization. Experiments across three benchmark NIDS datasets show that HQC autoencoders can match or exceed classical performance in their best configurations, although they exhibit higher sensitivity to architectural decisions. Under zero-day evaluation, well-configured HQC models provide stronger and more stable generalization than classical and supervised baselines. Simulated gate-noise experiments reveal early performance degradation, indicating the need for noise-aware HQC designs. These results provide the first data-driven characterization of HQC autoencoder behavior for network intrusion detection and outline key factors that govern their practical viability. All experiment code and configurations are available at https://github.com/arasyi/hqcae-network-intrusion-detection.

As healthcare increasingly turns to AI for scalable and trustworthy clinical decision support, ensuring reliability in model reasoning remains a critical challenge. Individual large language models (LLMs) are susceptible to hallucinations and inconsistency, whereas naive ensembles of models often fail to deliver stable and credible recommendations. Building on our previous work on LLM Chemistry, which quantifies the collaborative compatibility among LLMs, we apply this framework to improve the reliability in medication recommendation from brief clinical vignettes. Our approach leverages multi-LLM collaboration guided by Chemistry-inspired interaction modeling, enabling ensembles that are effective (exploiting complementary strengths), stable (producing consistent quality), and calibrated (minimizing interference and error amplification). We evaluate our Chemistry-based Multi-LLM collaboration strategy on real-world clinical scenarios to investigate whether such interaction-aware ensembles can generate credible, patient-specific medication recommendations. Preliminary results are encouraging, suggesting that LLM Chemistry-guided collaboration may offer a promising path toward reliable and trustworthy AI assistants in clinical practice.

The Quantum Approximate Optimization Algorithm (QAOA) is a leading approach for solving combinatorial optimization problems on near-term quantum processors. However, finding good variational parameters remains a significant challenge due to the non-convex energy landscape, often resulting in slow convergence and poor solution quality. In this work, we propose a quantum meta-learning framework that trains advanced quantum sequence models to generate effective parameter initialization policies. We investigate four classical or quantum sequence models, including the Quantum Kernel-based Long Short-Term Memory (QK-LSTM), as learned optimizers in a "learning to learn" paradigm. Our numerical experiments on the Max-Cut problem demonstrate that the QK-LSTM optimizer achieves superior performance, obtaining the highest approximation ratios and exhibiting the fastest convergence rate across all tested problem sizes (n=10 to 13). Crucially, the QK-LSTM model achieves perfect parameter transferability by synthesizing a single, fixed set of near-optimal parameters, leading to a remarkable sustained acceleration of convergence even when generalizing to larger problems. This capability, enabled by the compact and expressive power of the quantum kernel architecture, underscores its effectiveness. The QK-LSTM, with only 43 trainable parameters, substantially outperforms the classical LSTM (56 parameters) and other quantum sequence models, establishing a robust pathway toward highly efficient parameter initialization for variational quantum algorithms in the NISQ era.

Long short-term memory (LSTM) models are a particular type of recurrent neural networks (RNNs) that are central to sequential modeling tasks in domains such as urban telecommunication forecasting, where temporal correlations and nonlinear dependencies dominate. However, conventional LSTMs suffer from high parameter redundancy and limited nonlinear expressivity. In this work, we propose the Quantum-inspired Kolmogorov-Arnold Long Short-Term Memory (QKAN-LSTM), which integrates Data Re-Uploading Activation (DARUAN) modules into the gating structure of LSTMs. Each DARUAN acts as a quantum variational activation function (QVAF), enhancing frequency adaptability and enabling an exponentially enriched spectral representation without multi-qubit entanglement. The resulting architecture preserves quantum-level expressivity while remaining fully executable on classical hardware. Empirical evaluations on three datasets, Damped Simple Harmonic Motion, Bessel Function, and Urban Telecommunication, demonstrate that QKAN-LSTM achieves superior predictive accuracy and generalization with a 79% reduction in trainable parameters compared to classical LSTMs. We extend the framework to the Jiang-Huang-Chen-Goan Network (JHCG Net), which generalizes KAN to encoder-decoder structures, and then further use QKAN to realize the latent KAN, thereby creating a Hybrid QKAN (HQKAN) for hierarchical representation learning. The proposed HQKAN-LSTM thus provides a scalable and interpretable pathway toward quantum-inspired sequential modeling in real-world data environments.

Concept vectors aim to enhance model interpretability by linking internal representations with human-understandable semantics, but their utility is often limited by noisy and inconsistent activations. In this work, we uncover a clear pattern within the noise, which we term the SuperActivator Mechanism: while in-concept and out-of-concept activations overlap considerably, the token activations in the extreme high tail of the in-concept distribution provide a reliable signal of concept presence. We demonstrate the generality of this mechanism by showing that SuperActivator tokens consistently outperform standard vector-based and prompting concept detection approaches, achieving up to a 14% higher F1 score across image and text modalities, model architectures, model layers, and concept extraction techniques. Finally, we leverage SuperActivator tokens to improve feature attributions for concepts.

Accurate estimation of three-dimensional ground reaction forces and moments (GRFs/GRMs) is crucial for both biomechanics research and clinical rehabilitation evaluation. In this study, we focus on insole-based GRF/GRM estimation and further validate our approach on a public walking dataset. We propose a Dual-Path Region-Guided Attention Network that integrates anatomy-inspired spatial priors and temporal priors into a region-level attention mechanism, while a complementary path captures context from the full sensor field. The two paths are trained jointly and their outputs are combined to produce the final GRF/GRM predictions. Conclusions: Our model outperforms strong baseline models, including CNN and CNN-LSTM architectures on two datasets, achieving the lowest six-component average NRMSE of 5.78% on the insole dataset and 1.42% for the vertical ground reaction force on the public dataset. This demonstrates robust performance for ground reaction force and moment estimation.

Handwritten Text Recognition remains challenging due to the limited data, high writing style variance, and scripts with complex diacritics. Existing approaches, though partially address these issues, often struggle to generalize without massive synthetic data. To address these challenges, we propose HTR-ConvText, a model designed to capture fine-grained, stroke-level local features while preserving global contextual dependencies. In the feature extraction stage, we integrate a residual Convolutional Neural Network backbone with a MobileViT with Positional Encoding block. This enables the model to both capture structural patterns and learn subtle writing details. We then introduce the ConvText encoder, a hybrid architecture combining global context and local features within a hierarchical structure that reduces sequence length for improved efficiency. Additionally, an auxiliary module injects textual context to mitigate the weakness of Connectionist Temporal Classification. Evaluations on IAM, READ2016, LAM and HANDS-VNOnDB demonstrate that our approach achieves improved performance and better generalization compared to existing methods, especially in scenarios with limited training samples and high handwriting diversity.

Generative models augmented with external tools and update mechanisms (or \textit{agents}) have demonstrated capabilities beyond intelligent prompting of base models. As agent use proliferates, dynamic multi-agent systems have naturally emerged. Recent work has investigated the theoretical and empirical properties of low-dimensional representations of agents based on query responses at a single time point. This paper introduces the Temporal Data Kernel Perspective Space (TDKPS), which jointly embeds agents across time, and proposes several novel hypothesis tests for detecting behavioral change at the agent- and group-level in black-box multi-agent systems. We characterize the empirical properties of our proposed tests, including their sensitivity to key hyperparameters, in simulations motivated by a multi-agent system of evolving digital personas. Finally, we demonstrate via natural experiment that our proposed tests detect changes that correlate sensitively, specifically, and significantly with a real exogenous event. As far as we are aware, TDKPS is the first principled framework for monitoring behavioral dynamics in black-box multi-agent systems -- a critical capability as generative agent deployment continues to scale.