惯性聚合 高效追踪和阅读你感兴趣的博客、新闻、科技资讯
阅读原文 在惯性聚合中打开

推荐订阅源

Apple Machine Learning Research
Apple Machine Learning Research
爱范儿
爱范儿
博客园_首页
博客园 - 【当耐特】
V
Visual Studio Blog
博客园 - 叶小钗
月光博客
月光博客
美团技术团队
J
Java Code Geeks
小众软件
小众软件
Y
Y Combinator Blog
博客园 - Franky
Martin Fowler
Martin Fowler
博客园 - 聂微东
Microsoft Azure Blog
Microsoft Azure Blog
IT之家
IT之家
MyScale Blog
MyScale Blog
人人都是产品经理
人人都是产品经理
Microsoft Security Blog
Microsoft Security Blog
OSCHINA 社区最新新闻
OSCHINA 社区最新新闻
阮一峰的网络日志
阮一峰的网络日志
酷 壳 – CoolShell
酷 壳 – CoolShell
钛媒体:引领未来商业与生活新知
钛媒体:引领未来商业与生活新知
云风的 BLOG
云风的 BLOG

cs.AI updates on arXiv.org

Policy Split: Incentivizing Dual-Mode Exploration in LLM Reinforcement with Dual-Mode Entropy Regularization METER: Evaluating Multi-Level Contextual Causal Reasoning in Large Language Models Think Before you Write: QA-Guided Reasoning for Character Descriptions in Books METRO: Towards Strategy Induction from Expert Dialogue Transcripts for Non-collaborative Dialogues Retrieval as Generation: A Unified Framework with Self-Triggered Information Planning Do LLMs Know Tool Irrelevance? Demystifying Structural Alignment Bias in Tool Invocations Enhancing Multimodal Large Language Models for Ancient Chinese Character Evolution Analysis via Glyph-Driven Fine-Tuning Exploring Knowledge Conflicts for Faithful LLM Reasoning: Benchmark and Method CocoaBench: Evaluating Unified Digital Agents in the Wild MathAgent: Adversarial Evolution of Constraint Graphs for Mathematical Reasoning Data Synthesis Efficient Training for Cross-lingual Speech Language Models Shared Emotion Geometry Across Small Language Models: A Cross-Architecture Study of Representation, Behavior, and Methodological Confounds A Systematic Analysis of the Impact of Persona Steering on LLM Capabilities Uncertainty-Aware Web-Conditioned Scientific Fact-Checking When Valid Signals Fail: Regime Boundaries Between LLM Features and RL Trading Policies When Verification Fails: How Compositionally Infeasible Claims Escape Rejection Mem$^2$Evolve: Towards Self-Evolving Agents via Co-Evolutionary Capability Expansion and Experience Distillation AOP-Smart: A RAG-Enhanced Large Language Model Framework for Adverse Outcome Pathway Analysis Advancing Polish Language Modeling through Tokenizer Optimization in the Bielik v3 7B and 11B Series TInR: Exploring Tool-Internalized Reasoning in Large Language Models Do BERT Embeddings Encode Narrative Dimensions? A Token-Level Probing Analysis of Time, Space, Causality, and Character in Fiction Generating Multiple-Choice Knowledge Questions with Interpretable Difficulty Estimation using Knowledge Graphs and Large Language Models Deep-Reporter: Deep Research for Grounded Multimodal Long-Form Generation Too Nice to Tell the Truth: Quantifying Agreeableness-Driven Sycophancy in Role-Playing Language Models Learning and Enforcing Context-Sensitive Control for LLMs Efficient Process Reward Modeling via Contrastive Mutual Information Computational Lesions in Multilingual Language Models Separate Shared and Language-specific Brain Alignment Bridging Linguistic Gaps: Cross-Lingual Mapping in Pre-Training and Dataset for Enhanced Multilingual LLM Performance Early Decisions Matter: Proximity Bias and Initial Trajectory Shaping in Non-Autoregressive Diffusion Language Models LLMs Should Incorporate Explicit Mechanisms for Human Empathy
Quantum-Aware Generative AI for Materials Discovery: A Fr...
Mahule Roy · 2025-12-13 · via cs.AI updates on arXiv.org

Conventional generative models for materials discovery are predominantly trained and validated using data from Density Functional Theory (DFT) with approximate exchange-correlation functionals. This creates a fundamental bottleneck: these models inherit DFT's systematic failures for strongly correlated systems, leading to exploration biases and an inability to discover materials where DFT predictions are qualitatively incorrect. We introduce a quantum-aware generative AI framework that systematically addresses this limitation through tight integration of multi-fidelity learning and active validation. Our approach employs a diffusion-based generator conditioned on quantum-mechanical descriptors and a validator using an equivariant neural network potential trained on a hierarchical dataset spanning multiple levels of theory (PBE, SCAN, HSE06, CCSD(T)). Crucially, we implement a robust active learning loop that quantifies and targets the divergence between low- and high-fidelity predictions. We conduct comprehensive ablation studies to deconstruct the contribution of each component, perform detailed failure mode analysis, and benchmark our framework against state-of-the-art generative models (CDVAE, GNoME, DiffCSP) across several challenging material classes. Our results demonstrate significant practical gains: a 3-5x improvement in successfully identifying potentially stable candidates in high-divergence regions (e.g., correlated oxides) compared to DFT-only baselines, while maintaining computational feasibility. This work provides a rigorous, transparent framework for extending the effective search space of computational materials discovery beyond the limitations of single-fidelity models.