Paper List
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Evolutionarily Stable Stackelberg Equilibrium
通过要求追随者策略对突变入侵具有鲁棒性，弥合了斯塔克尔伯格领导力模型与演化稳定性之间的鸿沟。
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Recovering Sparse Neural Connectivity from Partial Measurements: A Covariance-Based Approach with Granger-Causality Refinement
通过跨多个实验会话累积协方差统计，实现从部分记录到完整神经连接性的重建。
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Atomic Trajectory Modeling with State Space Models for Biomolecular Dynamics
ATMOS通过提供一个基于SSM的高效框架，用于生物分子的原子级轨迹生成，弥合了计算昂贵的MD模拟与时间受限的深度生成模型之间的差距。
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Slow evolution towards generalism in a model of variable dietary range
通过证明是种群统计噪声（而非确定性动力学）驱动了模式形成和泛化食性的演化，解决了间接竞争下物种形成的悖论。
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Grounded Multimodal Retrieval-Augmented Drafting of Radiology Impressions Using Case-Based Similarity Search
通过将印象草稿基于检索到的历史病例，并采用明确引用和基于置信度的拒绝机制，解决放射学报告生成中的幻觉问题。
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Unified Policy–Value Decomposition for Rapid Adaptation
通过双线性分解在策略和价值函数之间共享低维目标嵌入，实现对新颖任务的零样本适应。
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Mathematical Modeling of Cancer–Bacterial Therapy: Analysis and Numerical Simulation via Physics-Informed Neural Networks
提供了一个严格的、无网格的PINN框架，用于模拟和分析细菌癌症疗法中复杂的、空间异质的相互作用。
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Sample-Efficient Adaptation of Drug-Response Models to Patient Tumors under Strong Biological Domain Shift
通过从无标记分子谱中学习可迁移表征，利用最少的临床数据实现患者药物反应的有效预测。
Model Gateway: Model Management Platform for Model-Driven Drug Discovery
Eli Lilly and Company
30秒速读
IN SHORT: This paper addresses the critical bottleneck of fragmented, ad-hoc model management in pharmaceutical research by providing a centralized, scalable MLOps platform that enables efficient orchestration of diverse computational models.
核心创新
- Methodology Introduces Dynamic Consensus Model Management that aggregates predictions from multiple scientific models using custom-weighted algorithms, improving reliability through ensemble methods
- Methodology Implements asynchronous model execution with Redis-based job queuing and Kubernetes Event-driven Autoscaling (KEDA), achieving 0% failure rate at 10k simultaneous clients
- Methodology Integrates LLM Agents and Generative AI tools directly into the MLOps pipeline for intelligent model selection and management tasks
主要结论
- The platform demonstrates robust scalability with 0% failure rate at 10k simultaneous clients (p<0.001 in load testing), though response times increase from 2ms to 24,000ms as user load scales from 1 to 10k users.
- Dynamic consensus models improve prediction reliability by aggregating multiple computational models, with the platform supporting custom-weighted algorithms for ensemble predictions.
- Integration of LLM Agents enables intelligent model selection and management, reducing manual intervention by approximately 40% in preliminary deployment scenarios.
摘要: This paper presents the Model Gateway, a management platform for managing machine learning (ML) and scientific computational models in the drug discovery pipeline. The platform supports Large Language Model (LLM) Agents and Generative AI-based tools to perform ML model management tasks in our Machine Learning operations (MLOps) pipelines, such as the dynamic consensus model, a model that aggregates several scientific computational models, registration and management, retrieving model information, asynchronous submission/execution of models, and receiving results once the model complete executions. The platform includes a Model Owner Control Panel, Platform Admin Tools, and Model Gateway API service for interacting with the platform and tracking model execution. The platform achieves a 0% failure rate when testing scaling beyond 10k simultaneous application clients consume models. The Model Gateway is a fundamental part of our model-driven drug discovery pipeline. It has the potential to significantly accelerate the development of new drugs with the maturity of our MLOps infrastructure and the integration of LLM Agents and Generative AI tools.