Difference between revisions of "Science Agents"

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(AI/ML Methods in Science)
 
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* 2024-02: Wikipedia style: [https://arxiv.org/abs/2402.14207 Assisting in Writing Wikipedia-like Articles From Scratch with Large Language Models]
 
* 2024-02: Wikipedia style: [https://arxiv.org/abs/2402.14207 Assisting in Writing Wikipedia-like Articles From Scratch with Large Language Models]
 
* 2024-02: [https://arxiv.org/abs/2408.07055 LongWriter: Unleashing 10,000+ Word Generation from Long Context LLMs] ([https://github.com/THUDM/LongWriter code])
 
* 2024-02: [https://arxiv.org/abs/2408.07055 LongWriter: Unleashing 10,000+ Word Generation from Long Context LLMs] ([https://github.com/THUDM/LongWriter code])
* 2024-08: Scientific papers: [The AI Scientist: Towards Fully Automated Open-Ended Scientific Discovery]
+
* 2024-08: Scientific papers: [https://arxiv.org/abs/2408.06292 The AI Scientist: Towards Fully Automated Open-Ended Scientific Discovery]
 
* 2024-09: PaperQA2: [https://paper.wikicrow.ai/ Language Models Achieve Superhuman Synthesis of Scientific Knowledge] ([https://x.com/SGRodriques/status/1833908643856818443 𝕏 post], [https://github.com/Future-House/paper-qa code])
 
* 2024-09: PaperQA2: [https://paper.wikicrow.ai/ Language Models Achieve Superhuman Synthesis of Scientific Knowledge] ([https://x.com/SGRodriques/status/1833908643856818443 𝕏 post], [https://github.com/Future-House/paper-qa code])
 
* 2025-03: [https://arxiv.org/abs/2503.18866 Reasoning to Learn from Latent Thoughts]
 
* 2025-03: [https://arxiv.org/abs/2503.18866 Reasoning to Learn from Latent Thoughts]
 
* 2025-03: [https://arxiv.org/abs/2503.19065 WikiAutoGen: Towards Multi-Modal Wikipedia-Style Article Generation]
 
* 2025-03: [https://arxiv.org/abs/2503.19065 WikiAutoGen: Towards Multi-Modal Wikipedia-Style Article Generation]
 +
* 2025-04: [https://arxiv.org/abs/2504.13171 Sleep-time Compute: Beyond Inference Scaling at Test-time]
  
 
==Explanation==
 
==Explanation==
* [https://tiger-ai-lab.github.io/TheoremExplainAgent/ TheoremExplainAgent: Towards Multimodal Explanations for LLM Theorem Understanding] ([https://arxiv.org/abs/2502.19400 preprint])
+
* 2025-02: [https://tiger-ai-lab.github.io/TheoremExplainAgent/ TheoremExplainAgent: Towards Multimodal Explanations for LLM Theorem Understanding] ([https://arxiv.org/abs/2502.19400 preprint])
 +
* 2025-04: [https://arxiv.org/abs/2504.02822 Do Two AI Scientists Agree?]
  
 
==Autonomous Ideation==
 
==Autonomous Ideation==
 +
* 2024-04: [https://arxiv.org/abs/2404.07738 ResearchAgent: Iterative Research Idea Generation over Scientific Literature with Large Language Models]
 
* 2024-09: [https://arxiv.org/abs/2409.14202 Mining Causality: AI-Assisted Search for Instrumental Variables]
 
* 2024-09: [https://arxiv.org/abs/2409.14202 Mining Causality: AI-Assisted Search for Instrumental Variables]
 
* 2024-12: [https://arxiv.org/abs/2412.07977 Thinking Fast and Laterally: Multi-Agentic Approach for Reasoning about Uncertain Emerging Events]
 
* 2024-12: [https://arxiv.org/abs/2412.07977 Thinking Fast and Laterally: Multi-Agentic Approach for Reasoning about Uncertain Emerging Events]
 
* 2024-12: [https://arxiv.org/abs/2412.14141 LLMs can realize combinatorial creativity: generating creative ideas via LLMs for scientific research]
 
* 2024-12: [https://arxiv.org/abs/2412.14141 LLMs can realize combinatorial creativity: generating creative ideas via LLMs for scientific research]
 
* 2024-12: [https://arxiv.org/abs/2412.17596 LiveIdeaBench: Evaluating LLMs' Scientific Creativity and Idea Generation with Minimal Context]
 
* 2024-12: [https://arxiv.org/abs/2412.17596 LiveIdeaBench: Evaluating LLMs' Scientific Creativity and Idea Generation with Minimal Context]
 +
* 2025-01: [https://arxiv.org/abs/2501.13299 Hypothesis Generation for Materials Discovery and Design Using Goal-Driven and Constraint-Guided LLM Agents]
 
* 2025-02: [https://arxiv.org/abs/2502.13025 Agentic Deep Graph Reasoning Yields Self-Organizing Knowledge Networks]
 
* 2025-02: [https://arxiv.org/abs/2502.13025 Agentic Deep Graph Reasoning Yields Self-Organizing Knowledge Networks]
  
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* 2024-12: [https://arxiv.org/abs/2412.18161 VISION: A Modular AI Assistant for Natural Human-Instrument Interaction at Scientific User Facilities]
 
* 2024-12: [https://arxiv.org/abs/2412.18161 VISION: A Modular AI Assistant for Natural Human-Instrument Interaction at Scientific User Facilities]
 
* 2025-01: [https://www.science.org/doi/10.1126/sciadv.adr4173 Large language models for human-machine collaborative particle accelerator tuning through natural language]
 
* 2025-01: [https://www.science.org/doi/10.1126/sciadv.adr4173 Large language models for human-machine collaborative particle accelerator tuning through natural language]
 +
* 2025-04: [https://openreview.net/forum?id=iA9UN1dEgJ Operating Robotic Laboratories with Large Language Models and Teachable Agents]
  
 
==AI/ML Methods tailored to Science==
 
==AI/ML Methods tailored to Science==
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* [https://www.radical-ai.com/ Radical AI]: Material simulation/design
 
* [https://www.radical-ai.com/ Radical AI]: Material simulation/design
 
* [https://www.autoscience.ai/ Autoscience] ([https://www.autoscience.ai/blog/meet-carl-the-first-ai-system-to-produce-academically-peer-reviewed-research Carl])
 
* [https://www.autoscience.ai/ Autoscience] ([https://www.autoscience.ai/blog/meet-carl-the-first-ai-system-to-produce-academically-peer-reviewed-research Carl])
 +
====Bio====
 +
* [https://www.bioptimus.com/ Bioptimus]
 +
* [https://www.evolutionaryscale.ai/ EvolutionaryScale]
  
 
==AI/ML Methods in Science==
 
==AI/ML Methods in Science==
 +
===Imaging===
 +
* 2025-05: [https://arxiv.org/abs/2505.08176 Behind the Noise: Conformal Quantile Regression Reveals Emergent Representations] (blog: [https://phzwart.github.io/behindthenoise/ Behind the Noise])
 +
 +
===Materials===
 +
* 2025-03: [https://arxiv.org/abs/2503.03965 All-atom Diffusion Transformers: Unified generative modelling of molecules and materials]
 +
 
===Chemistry===
 
===Chemistry===
 
* 2025-01: [https://www.nature.com/articles/s41578-025-00772-8 Large language models for reticular chemistry]
 
* 2025-01: [https://www.nature.com/articles/s41578-025-00772-8 Large language models for reticular chemistry]
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=AI Science Systems=
 
=AI Science Systems=
 
* 2025-01: [https://arxiv.org/abs/2501.03916 Dolphin: Closed-loop Open-ended Auto-research through Thinking, Practice, and Feedback]
 
* 2025-01: [https://arxiv.org/abs/2501.03916 Dolphin: Closed-loop Open-ended Auto-research through Thinking, Practice, and Feedback]
 +
* 2025-01: [https://arxiv.org/abs/2501.13299 Hypothesis Generation for Materials Discovery and Design Using Goal-Driven and Constraint-Guided LLM Agents]
 
* 2025-02: [https://storage.googleapis.com/coscientist_paper/ai_coscientist.pdf Towards an AI co-scientist] (Google blog post: [https://research.google/blog/accelerating-scientific-breakthroughs-with-an-ai-co-scientist/ Accelerating scientific breakthroughs with an AI co-scientist])
 
* 2025-02: [https://storage.googleapis.com/coscientist_paper/ai_coscientist.pdf Towards an AI co-scientist] (Google blog post: [https://research.google/blog/accelerating-scientific-breakthroughs-with-an-ai-co-scientist/ Accelerating scientific breakthroughs with an AI co-scientist])
  
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* 2023-11: [https://doi.org/10.1038/s41586-023-06735-9 Scaling deep learning for materials discovery]
 
* 2023-11: [https://doi.org/10.1038/s41586-023-06735-9 Scaling deep learning for materials discovery]
 
* 2023-11: [https://doi.org/10.1038/s41586-023-06734-w An autonomous laboratory for the accelerated synthesis of novel materials]
 
* 2023-11: [https://doi.org/10.1038/s41586-023-06734-w An autonomous laboratory for the accelerated synthesis of novel materials]
 +
* 2024-09: [https://arxiv.org/abs/2409.00135 HoneyComb: A Flexible LLM-Based Agent System for Materials Science]
 
* 2024-10: [https://arxiv.org/abs/2410.12771 Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models] ([https://github.com/FAIR-Chem/fairchem code], [https://huggingface.co/datasets/fairchem/OMAT24 datasets], [https://huggingface.co/fairchem/OMAT24 checkpoints], [https://ai.meta.com/blog/fair-news-segment-anything-2-1-meta-spirit-lm-layer-skip-salsa-sona/ blogpost])
 
* 2024-10: [https://arxiv.org/abs/2410.12771 Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models] ([https://github.com/FAIR-Chem/fairchem code], [https://huggingface.co/datasets/fairchem/OMAT24 datasets], [https://huggingface.co/fairchem/OMAT24 checkpoints], [https://ai.meta.com/blog/fair-news-segment-anything-2-1-meta-spirit-lm-layer-skip-salsa-sona/ blogpost])
 
* 2025-01: [https://www.nature.com/articles/s41586-025-08628-5 A generative model for inorganic materials design]
 
* 2025-01: [https://www.nature.com/articles/s41586-025-08628-5 A generative model for inorganic materials design]
 +
* 2025-04: [https://arxiv.org/abs/2504.14110 System of Agentic AI for the Discovery of Metal-Organic Frameworks]
 +
* 2025-05: [https://arxiv.org/abs/2505.08762 The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models]
  
 
===Chemistry===
 
===Chemistry===
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==LLMs Optimized for Science==
 
==LLMs Optimized for Science==
 
* 2022-11: [https://arxiv.org/abs/2211.09085 Galactica: A Large Language Model for Science]
 
* 2022-11: [https://arxiv.org/abs/2211.09085 Galactica: A Large Language Model for Science]
 +
* 2025-02: [https://arxiv.org/abs/2502.13107 MatterChat: A Multi-Modal LLM for Material Science]
 
* 2025-03: [https://arxiv.org/abs/2503.17604 OmniScience: A Domain-Specialized LLM for Scientific Reasoning and Discovery]
 
* 2025-03: [https://arxiv.org/abs/2503.17604 OmniScience: A Domain-Specialized LLM for Scientific Reasoning and Discovery]
 
* 2025-03: Google [https://huggingface.co/collections/google/txgemma-release-67dd92e931c857d15e4d1e87 TxGemma] (2B, 9B, 27B): [https://developers.googleblog.com/en/introducing-txgemma-open-models-improving-therapeutics-development/ drug development]
 
* 2025-03: Google [https://huggingface.co/collections/google/txgemma-release-67dd92e931c857d15e4d1e87 TxGemma] (2B, 9B, 27B): [https://developers.googleblog.com/en/introducing-txgemma-open-models-improving-therapeutics-development/ drug development]
  
 
=Impact of AI in Science=
 
=Impact of AI in Science=
* 2024-11: [https://aidantr.github.io/files/AI_innovation.pdf Artificial Intelligence, Scientific Discovery, and Product Innovation]
+
* 2024-11: <strike>[https://aidantr.github.io/files/AI_innovation.pdf Artificial Intelligence, Scientific Discovery, and Product Innovation]</strike>
 +
** 2025-05: Retraction: [https://economics.mit.edu/news/assuring-accurate-research-record Assuring an accurate research record]
 
* 2025-02: [https://arxiv.org/abs/2502.05151 Transforming Science with Large Language Models: A Survey on AI-assisted Scientific Discovery, Experimentation, Content Generation, and Evaluation]
 
* 2025-02: [https://arxiv.org/abs/2502.05151 Transforming Science with Large Language Models: A Survey on AI-assisted Scientific Discovery, Experimentation, Content Generation, and Evaluation]
  

Latest revision as of 15:28, 22 May 2025

AI Use-cases for Science

Literature

LLM extract data from papers

AI finding links in literature

(Pre) Generate Articles

Explanation

Autonomous Ideation

Adapting LLMs to Science

AI/LLM Control of Scientific Instruments/Facilities

AI/ML Methods tailored to Science

Regression (Data Fitting)

Tabular Classification/Regression

Symbolic Regression

Literature Discovery

Commercial

Bio

AI/ML Methods in Science

Imaging

Materials

Chemistry

Biology

Medicine

See: AI_Agents#Medicine

Successes

AI/ML Methods co-opted for Science

Mechanistic Interpretability

Train large model on science data. Then apply mechanistic interpretability (e.g. sparse autoencoders, SAE) to the feature/activation space.

Uncertainty

Science Benchmarks

Science Agents

Reviews

Specific

Science Multi-Agent Setups

AI Science Systems

Inorganic Materials Discovery

Chemistry

LLMs Optimized for Science

Impact of AI in Science

Related Tools

Literature Search

Data Visualization

Generative

Chemistry

Science Datasets

See Also