MolLangData: A Large-Scale Dataset for Molecular Structure-Language Description via a Rule-Regularized Method

arXiv:2602.02320 · cs.CL, cs.AI, q-bio.BM · Submitted 2026-02-02 · Read on arXiv

cs.CL, cs.AI, q-bio.BM

Submitted: 2026-02-02

Updated: 2026-09-26

Code: https://github.com/TheLuoFengLab/MolLangData

Terminology

• Alignment — 17× in this paper · explained in 1 episode
• Core — 17× in this paper · explained in 2 episodes
• Benchmark — 14× in this paper · explained in 2 episodes
• Ablation — 11× in this paper · explained in 1 episode
• Accuracy — 10× in this paper · explained in 1 episode
• Ablation study — 6× in this paper · explained in 1 episode
• Abstraction — 4× in this paper · explained in 1 episode
• Benchmarking — 4× in this paper · explained in 3 episodes
• Consistency — 4× in this paper · explained in 3 episodes
• Tokenization — 4× in this paper · explained in 2 episodes
• Foundation Model — 3× in this paper · explained in 3 episodes
• Trace — 3× in this paper · explained in 2 episodes
• Ablation Studies — 2× in this paper · explained in 1 episode
• Alternation — 2× in this paper · explained in 1 episode
• Embeddings — 2× in this paper · explained in 2 episodes
• Fidelity — 2× in this paper · explained in 2 episodes
• Large Language Models (LLMs) — 2× in this paper · explained in 6 episodes
• Reinforcement Learning — 2× in this paper · explained in 4 episodes
• Verification — 2× in this paper · explained in 2 episodes
• Department of Energy — 1× in this paper
• Downstream Tasks — 1× in this paper · explained in 2 episodes
• Iterative Refinement — 1× in this paper · explained in 3 episodes
• Ontology — 1× in this paper · explained in 2 episodes
• Reasoning Traces — 1× in this paper · explained in 3 episodes
• Sample Efficiency — 1× in this paper · explained in 4 episodes
• Transformer — 1× in this paper · explained in 2 episodes

Sources

• Galactica: A Large Language Model for Science
• ChemLLM: A Chemical Large Language Model
• A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural Language
• MolLangBench: A Comprehensive Benchmark for Language-Prompted Molecular Structure Recognition, Editing, and Generation
• From Perception to Cognition: A Survey of Vision-Language Interactive Reasoning in Multimodal Large Language Models
• Gemini 2.5: Pushing the Frontier with Advanced Reasoning, Multimodality, Long Context, and Next Generation Agentic Capabilities
• RetroDFM-R: Reasoning-Driven Retrosynthesis Prediction with Large Language Models via Reinforcement Learning
• MolTextNet: A Two-Million Molecule-Text Dataset for Multimodal Molecular Learning

Related papers

• Exploring Solution Divergence and Its Effect on Large Language Model Problem Solving
• Ishigaki-IDS-Bench: A Benchmark for Generating Information Delivery Specification from BIM Information Requirements
• Subliminal Steering: Stronger Encoding of Hidden Signals
• MedStruct-S: A Benchmark for Key Discovery, Key-Conditioned QA and Semi-Structured Extraction from OCR Clinical Reports
• The End of Transformers? On Challenging Attention and the Rise of Sub-Quadratic Architectures
• Untangling the Mechanisms of Misleading Context in Medical Question Answering