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

Y
Y Combinator Blog
IT之家
IT之家
博客园_首页
人人都是产品经理
人人都是产品经理
博客园 - Franky
I
InfoQ
Recent Announcements
Recent Announcements
P
Proofpoint News Feed
H
Hackread – Cybersecurity News, Data Breaches, AI and More
GbyAI
GbyAI
大猫的无限游戏
大猫的无限游戏
aimingoo的专栏
aimingoo的专栏
Cyber Security Advisories - MS-ISAC
Cyber Security Advisories - MS-ISAC
月光博客
月光博客
Microsoft Security Blog
Microsoft Security Blog
OSCHINA 社区最新新闻
OSCHINA 社区最新新闻
B
Blog RSS Feed
MongoDB | Blog
MongoDB | Blog
雷峰网
雷峰网
博客园 - 聂微东
N
Netflix TechBlog - Medium
奇客Solidot–传递最新科技情报
奇客Solidot–传递最新科技情报
The GitHub Blog
The GitHub Blog
D
Docker

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
MultiPUFFIN: A Multimodal Domain-Constrained Foundation M...
Idelfonso B. R. Nogueira, Carine M. Rebello, Mumin Enis Leblebic · 2026-03-01 · via cs.AI updates on arXiv.org

MultiPUFFIN is a domain-informed multimodal foundation model for predicting thermophysical properties of small molecules, addressing a critical gap in chemical engineering, drug discovery, and materials science. Existing molecular foundation models pretrain on millions of molecules to learn general-purpose representations, but their standard MLP output layers impose no physical constraints, vapor pressure predictions may violate monotonic temperature dependence, and viscosity curves may lack the functional form required by process simulators. Domain-informed approaches that guarantee thermodynamic consistency have remained limited to single properties and small datasets, whereas multimodal foundation models have focused on biological activity rather than thermophysical properties. MultiPUFFIN fills this gap by fusing SMILES sequences, 2D molecular graphs, and 3D conformer geometries through bidirectional cross-modal attention and gated fusion, supplemented by auxiliary encoders for experimental conditions and molecular descriptors. The backbone is pretrained on 500,000 unlabelled PubChem molecules using three complementary self-supervised objectives. A condition-aware refinement stack of five conditioners (temperature, pH, pressure, polymorph, and measurement method) routes each property to a four-head tournament that selects the best-performing thermodynamically informed head for that property. MultiPUFFIN achieves a mean test R2 of 0.784 and outperforms fine-tuned ChemBERTa-2 on all nine properties despite training on roughly 2,000x fewer labeled molecules.