General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design

arXiv:2406.16821v2 Announce Type: replace-cross Abstract: Structure-based drug design (SBDD) aims to generate ligands that bind strongly and specifically to target protein pockets. Recent diffusion models have advanced SBDD by capturing the distributions of atomic positions and types, yet they often underemphasize binding affinity control during generation. To address this limitation, we introduce textbftextnormaltextbfBADGER, a general […]

Learning Dynamic Representations via An Optimally-Weighted Maximum Mean Discrepancy Optimization Framework for Continual Learning

arXiv:2501.12121v5 Announce Type: replace-cross Abstract: Continual learning has emerged as a pivotal area of research, primarily due to its advantageous characteristic that allows models to persistently acquire and retain information. However, catastrophic forgetting can severely impair model performance. In this study, we address network forgetting by introducing a novel framework termed Optimally-Weighted Maximum Mean Discrepancy […]

Characteristic Root Analysis and Regularization for Linear Time Series Forecasting

arXiv:2509.23597v2 Announce Type: replace-cross Abstract: Time series forecasting remains a critical challenge across numerous domains, yet the effectiveness of complex models often varies unpredictably across datasets. Recent studies highlight the surprising competitiveness of simple linear models, suggesting that their robustness and interpretability warrant deeper theoretical investigation. This paper presents a systematic study of linear models […]

Balancing Sustainability And Performance: The Role Of Small-Scale Llms In Agentic Artificial Intelligence Systems

arXiv:2601.19311v1 Announce Type: new Abstract: As large language models become integral to agentic artificial intelligence systems, their energy demands during inference may pose significant sustainability challenges. This study investigates whether deploying smaller-scale language models can reduce energy consumption without compromising responsiveness and output quality in a multi-agent, real-world environments. We conduct a comparative analysis across […]

Fuzzy expert system for the process of collecting and purifying acidic water: a digital twin approach

arXiv:2601.19527v1 Announce Type: new Abstract: Purifying sour water is essential for reducing emissions, minimizing corrosion risks, enabling the reuse of treated water in industrial or domestic applications, and ultimately lowering operational costs. Moreover, automating the purification process helps reduce the risk of worker harm by limiting human involvement. Crude oil contains acidic components such as […]

Language Family Matters: Evaluating LLM-Based ASR Across Linguistic Boundaries

arXiv:2601.18899v1 Announce Type: cross Abstract: Large Language Model (LLM)-powered Automatic Speech Recognition (ASR) systems achieve strong performance with limited resources by linking a frozen speech encoder to a pretrained LLM via a lightweight connector. Prior work trains a separate connector per language, overlooking linguistic relatedness. We propose an efficient and novel connector-sharing strategy based on […]

IPBC: An Interactive Projection-Based Framework for Human-in-the-Loop Semi-Supervised Clustering of High-Dimensional Data

arXiv:2601.18828v1 Announce Type: cross Abstract: High-dimensional datasets are increasingly common across scientific and industrial domains, yet they remain difficult to cluster effectively due to the diminishing usefulness of distance metrics and the tendency of clusters to collapse or overlap when projected into lower dimensions. Traditional dimensionality reduction techniques generate static 2D or 3D embeddings that […]

BabyReasoningBench: Generating Developmentally-Inspired Reasoning Tasks for Evaluating Baby Language Models

arXiv:2601.18933v1 Announce Type: cross Abstract: Traditional evaluations of reasoning capabilities of language models are dominated by adult-centric benchmarks that presuppose broad world knowledge, complex instruction following, and mature pragmatic competence. These assumptions are mismatched to baby language models trained on developmentally plausible input such as child-directed speech and early-childhood narratives, and they obscure which reasoning […]

MulVul: Retrieval-augmented Multi-Agent Code Vulnerability Detection via Cross-Model Prompt Evolution

arXiv:2601.18847v1 Announce Type: cross Abstract: Large Language Models (LLMs) struggle to automate real-world vulnerability detection due to two key limitations: the heterogeneity of vulnerability patterns undermines the effectiveness of a single unified model, and manual prompt engineering for massive weakness categories is unscalable. To address these challenges, we propose textbfMulVul, a retrieval-augmented multi-agent framework designed […]

Accelerating Large-Scale Cheminformatics Using a Byte-Offset Indexing Architecture for Terabyte-Scale Data Integration

arXiv:2601.18921v1 Announce Type: cross Abstract: The integration of large-scale chemical databases represents a critical bottleneck in modern cheminformatics research, particularly for machine learning applications requiring high-quality, multi-source validated datasets. This paper presents a case study of integrating three major public chemical repositories: PubChem (176 million compounds), ChEMBL, and eMolecules, to construct a curated dataset for […]

SETA: Statistical Fault Attribution for Compound AI Systems

arXiv:2601.19337v1 Announce Type: new Abstract: Modern AI systems increasingly comprise multiple interconnected neural networks to tackle complex inference tasks. Testing such systems for robustness and safety entails significant challenges. Current state-of-the-art robustness testing techniques, whether black-box or white-box, have been proposed and implemented for single-network models and do not scale well to multi-network pipelines. We […]

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