Typed states for the displayed outbound observations.
Source: paper_references, paper_reference_links, observed 2026-08-06T22:45:57.493434Z
Paper Citation Record · LEDGER
As of 8 August 2026, this Paper Citation Record lists 100 of 188 outbound references and 6 inbound Pith citation observations for arXiv:2506.20743.
A citation records a reference. It does not transfer a finding from one paper to another.
Typed states for the displayed outbound observations.
Source: paper_references, paper_reference_links, observed 2026-08-06T22:45:57.493434Z
One-hop event checks from named stored sources.
Source: scholarly_work_events, retraction_status_cache, observed 2026-08-08T06:32:00.761636+00:00
Pith citing papers itemized under the disclosed page cap.
Source: paper_references, paper_reference_links, observed 2026-08-04T08:48:26.638924Z
A source-named dated measurement, never combined with another source.
Source: arxiv_reference, observed 2026-07-01T21:06:13.646446Z
100 of 188 outbound references displayed
External citation measurements
No source-named external measurement is stored.
Observation de85b6d5-007e-4032-9732-33ca316ce060 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Foundation models for materials discovery–current state and future directions.npj Computational Materials, 11(1):61, 2025
Reference 1
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Unavailable: canonical work link unavailable.
Observation d8b5ccd7-5672-4fdf-a036-8c1cfb9a21da · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Crystalline material discovery in the era of artificial intelligence.arXiv preprint arXiv:2408.08044, 2024
Reference 2
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Observation abd20430-5f03-42fd-89f6-b5ca9b7fc3f9 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Ai-driven inverse design of materials: Past, present and future.Chinese Physics Letters, 2024
Reference 3
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Observation 81e95799-2177-451e-b04c-e5500609b328 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools A review of large language models and autonomous agents in chemistry.Chemical Science, 2025
Reference 4
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Observation c9e68cec-296d-4efa-966c-39d6d9a51c0a · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools A strategic approach to machine learning for material science: how to tackle real-world challenges and avoid pitfalls.Chemistry of Materials, 34(17): 7650–7665, 2022
Reference 5
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Observation daf25ad4-a0bf-495b-8005-def41ca670cf · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Scope of machine learning in materials research—a review.Applied Surface Science Advances, 18:100523, 2023
Reference 6
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Observation 3e484c85-3b16-4d86-83f8-767477e8eb0f · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Bert: Pre-training of deep bidirectional transformers for language understanding
Reference 7
Source-reported events for the cited work
Unavailable: canonical work link unavailable.
Observation 18eafc7f-dc03-47fd-bc76-7b8cd0b0b35e · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Language models are unsupervised multitask learners.OpenAI blog, 1(8):9, 2019
Reference 8
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Observation f7c1976f-8591-45c8-99b2-af8564e4e6c6 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Language models are few-shot learners
Reference 9
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Observation f003670e-ecb4-4e43-aee3-750bb56e4993 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools GPT-4 Technical Report
Reference 10
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Observation 592669b5-2cae-4d1f-a682-df699c04fe9b · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Palm: Scaling language modeling with pathways.Journal of Machine Learning Research, 24(240):1–113, 2023
Reference 11
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Observation 96278f75-5473-46c6-be09-19f3077321e4 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Learning transferable visual models from natural language supervision
Reference 12
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Unavailable: canonical work link unavailable.
Observation a3e4ee5b-5262-4761-a74f-6845de595cfd · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Emerging properties in self-supervised vision transformers
Reference 13
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Unavailable: canonical work link unavailable.
Observation b9b6a810-4441-4cbf-84c2-efa320cb212b · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Scaling deep learning for materials discovery.Nature, 624(7990):80–85, 2023
Reference 14
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Unavailable: canonical work link unavailable.
Observation fc9edab3-c646-4fec-a8bd-492f73d349d4 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures
Reference 15
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Observation 8778ab22-6165-4dbf-ac38-38885a8333c1 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools A foundation model for atomistic materials chemistry
Reference 16
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Observation 6b0514c8-f340-42c9-a1ec-706b5f82bb56 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools MatterGen: a generative model for inorganic materials design
Reference 17
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Observation 3a852c62-0e41-48e2-b91a-89f8c571f5e2 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Space Group Constrained Crystal Generation
Reference 18
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Observation d5a34b86-2e8f-4fee-b4c3-efa37ffa92e2 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Space group informed transformer for crystalline materials generation.arXiv preprint arXiv:2403.15734, 2024
Reference 19
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Observation 962ebd04-fd39-4f6d-95c8-4f7bcefc6fb7 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools nach0: multimodal natural and chemical languages foundation model.Chemical Science, 15(22):8380–8389, 2024
Reference 20
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Observation bdaf4384-18ec-4824-8555-dbbe5500086b · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Multimodal foundation models for material property prediction and discovery.Newton, 2025
Reference 21
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Observation 31273d3d-26ef-4641-8961-5846f501f74b · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools MatterChat: A Multi-Modal LLM for Material Science
Reference 22
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Unavailable: canonical work link unavailable.
Observation 2062caa3-5286-43c5-8524-2ab43890a0bf · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools ATLANTIC: Structure-Aware Retrieval-Augmented Language Model for Interdisciplinary Science
Reference 23
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Observation 4c58933b-7a4e-423f-93c8-ae4fb9753856 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Crystal structure generation with autoregressive large language modeling.Nature Communications, 15(1):1–16, 2024
Reference 24
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Observation ff129ba8-3784-4054-a0e1-498b71e34163 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Accelerating material design with the generative toolkit for scientific discovery.npj Computational Materials, 9(1):69, 2023
Reference 25
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Observation 9d77f4c0-6808-47cc-bfa4-6fd676c8b49a · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools An autonomous laboratory for the accelerated synthesis of novel materials.Nature, 624(7990):86–91, 2023
Reference 26
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Observation ee437606-14b5-4f10-b659-f74905bc54b3 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Developing a Foundation Model for Predicting Material Failure
Reference 27
Source-reported events for the cited work
No event found in the named queried sources as of 2026-08-08T06:32:00.761636+00:00.
Observation db983615-41aa-488c-b55b-4ecf3bc09ae9 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Foundation models for the process industry: Challenges and opportunities.Engineering, 2025
Reference 28
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Observation 14104b6d-f2c1-43f9-b9d4-2a5ce7e1bef7 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools A perspective on foundation models in chemistry.JACS Au, 5(4):1499–1518, 2025
Reference 29
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Observation 2ae85726-d864-4c6a-b640-f96da6fd4a9e · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Towards foundation models for materials science: The open matsci ml toolkit
Reference 30
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Observation 8d19c16e-07eb-440b-8563-f480d1e96e7c · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Atomgpt: Atomistic generative pretrained transformer for forward and inverse materials design.The Journal of Physical Chemistry Letters, 15(27):6909–6917, 2024
Reference 31
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Observation 88e40ee5-4dbb-4292-b5fc-7d3a091ba0d4 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Multi-view mixture-of-experts for predicting molecular properties using smiles, selfies, and graph-based representations
Reference 32
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Observation db604da4-a9e2-44e9-b7ee-a0753193b23d · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Developing ChemDFM as a large language foundation model for chemistry
Reference 33
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Observation de72df31-bb33-4798-b9c9-fcf4e62cf108 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Foundational Large Language Models for Materials Research
Reference 34
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Observation 94d753fa-73f9-4295-a2c0-a5f8524eaa9c · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools SCITUNE: Aligning Large Language Models with Human-Curated Scientific Multimodal Instructions
Reference 35
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Observation 3955247d-bc47-40b9-9549-d521278cb1f0 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools HoneyComb: A Flexible LLM-Based Agent System for Materials Science
Reference 36
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Observation e54bd8bd-0364-4acf-b95c-69d2ebb3f8de · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools LLMatDesign: Autonomous Materials Discovery with Large Language Models
Reference 37
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Observation 3f757b0a-45ec-4f29-b173-c319fc680afc · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Chatmof: an artificial intelligence system for predicting and generating metal-organic frameworks using large language models.Nature communications, 15(1):4705, 2024
Reference 38
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Observation da7aab8c-c223-44ce-abe6-1842f6a66e6f · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Matagent: A human-in-the-loop multi-agent llm framework for accelerating the material science discovery cycle
Reference 39
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Observation ce74b8bb-2990-40e5-8d7f-5a2294a8edea · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools MatPilot: an LLM-enabled AI Materials Scientist under the Framework of Human-Machine Collaboration
Reference 40
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Observation 864dcd74-82b4-4b50-91fe-100865af5224 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Bran, Sam Cox, Oliver Schilter, Carlo Baldassari, Andrew D White, and Philippe Schwaller
Reference 41
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Observation 7a40b8d1-c7c8-4be0-86ea-1fcbf9f908df · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools The Open MatSci ML Toolkit: A Flexible Framework for Machine Learning in Materials Science
Reference 42
Source-reported events for the cited work
No event found in the named queried sources as of 2026-08-08T06:32:00.761636+00:00.
Observation 30c0005e-4e48-4578-85db-470ffeed9431 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Forge: Pre-training open foundation models for science
Reference 43
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Observation 6fd04638-fc6d-453f-9c4b-85cb398c9d2e · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Attention is all you need.Advances in neural information processing systems, 30, 2017
Reference 44
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Observation e5fb8f41-71fa-4009-98c0-9b2d8a3cb96f · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Improving language understanding by generative pre-training
Reference 45
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Observation 92f6daca-9fcb-457f-9ee2-c49e23813efa · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Gemini: A Family of Highly Capable Multimodal Models
Reference 46
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Observation f0cd7433-6967-4f92-a450-34f5a650fddf · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools LLaMA: Open and Efficient Foundation Language Models
Reference 47
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Observation e7cbc9b0-bf05-4cce-9c63-84fd25b3cf1b · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools BART: Denoising Sequence-to-Sequence Pre-training for Natural Language Generation, Translation, and Comprehension
Reference 48
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Observation f44fbb91-8b9d-4e06-b166-3b33e11381a1 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools React: Synergizing reasoning and acting in language models
Reference 49
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Observation e974ae42-3cb5-4776-8281-e13aeb892ea3 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Llm-planner: Few-shot grounded planning for embodied agents with large language models
Reference 50
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Observation 34a34422-22ac-4424-b66c-96ae23c277bf · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Tree of thoughts: Deliberate problem solving with large language models.Advances in neural information processing systems, 36:11809–11822, 2023
Reference 51
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Observation 3ec49521-1b7a-4402-9cd0-2687d8ea5983 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Language models as zero-shot planners: Extracting actionable knowledge for embodied agents
Reference 52
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Observation 3db051cc-f060-4333-ac85-9e32efa28e73 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Evaluating Large Language Models in Theory of Mind Tasks
Reference 53
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Observation 77247bf9-b6ca-45a0-aa6a-efe6bab912f3 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Role play with large language models.Nature, 623 (7987):493–498, 2023
Reference 54
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Observation 8e36f138-d6d3-469f-852d-556d50bf106a · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools A survey on large language model based autonomous agents.Frontiers of Computer Science, 18(6):186345, 2024
Reference 55
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Observation c882da2a-ff03-43db-a930-b09979ed6be2 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools HoneyBee: Progressive Instruction Finetuning of Large Language Models for Materials Science
Reference 56
Source-reported events for the cited work
No event found in the named queried sources as of 2026-08-08T06:32:00.761636+00:00.
Observation eddafb64-7803-44c8-9d2d-9520e9d37d21 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Crystal graph convolutional neural networks for an accurate and interpretable prediction of material properties.Physical review letters, 120(14):145301, 2018
Reference 57
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Observation 92612b4b-833c-4864-a93c-74132de4649f · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Graph networks as a universal machine learning framework for molecules and crystals.Chemistry of Materials, 31(9):3564–3572, 2019
Reference 58
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Observation 93c3fda0-bf1b-422c-8c9c-6b2e9428a3c8 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Catalyst energy prediction with catberta: Unveiling feature exploration strategies through large language models.ACS Catalysis, 13(24):16032–16044, 2023
Reference 59
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Observation ddffe5e8-10d5-4d5c-8c55-ab2bccbed9a1 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools MolXPT: Wrapping Molecules with Text for Generative Pre-training
Reference 60
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Observation 125f0c09-4390-4b95-aaec-dc00b93dd9ad · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Crystal Diffusion Variational Autoencoder for Periodic Material Generation
Reference 61
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Observation bdce9d7e-03e9-467d-8db8-72214f82b27c · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Crystal structure prediction by joint equivariant diffusion.Advances in Neural Information Processing Systems, 36:17464–17497, 2023
Reference 62
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Observation 89f6ccfc-f768-4d46-a89c-ca8e535a493a · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools GP-MoLFormer: A Foundation Model For Molecular Generation
Reference 63
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Observation 5f260832-e7a6-402f-ab3a-b1f88b3cfe2e · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools MatterGPT: A Generative Transformer for Multi-Property Inverse Design of Solid-State Materials
Reference 64
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Observation 877b84a4-dc8b-44ed-88f7-6d1a2ce05a65 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Chemformer: a pre-trained transformer for computational chemistry.Machine Learning: Science and Technology, 3(1):015022, 2022
Reference 65
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Observation 81dd21de-4f72-46f5-ac42-bd4d9aea8eca · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Flowllm: Flow matching for material generation with large language models as base distributions.Advances in Neural Information Processing Systems, 37:46025–46046, 2024
Reference 66
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Observation 53e55b7f-3144-4f95-bc89-1fb8e0dbb6be · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Is Large Language Model All You Need to Predict the Synthesizability and Precursors of Crystal Structures?
Reference 67
Source-reported events for the cited work
No event found in the named queried sources as of 2026-08-08T06:32:00.761636+00:00.
Observation a028b6b1-4f19-49ba-8d58-59289ea6da14 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools LLM-Fusion: A Novel Multimodal Fusion Model for Accelerated Material Discovery
Reference 68
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Observation de484a9c-3e0f-495c-abd9-9c1a1db39feb · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Unifying molecular and textual representations via multi-task language modelling
Reference 69
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Observation 72c25cbe-bfff-4d1c-8040-6a0c691622e3 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Quantifying the advantage of domain-specific pre-training on named entity recognition tasks in materials science.Patterns, 3(4), 2022
Reference 70
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Observation 8860ba84-43ae-4137-a0d2-034640b0fd92 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Matscibert: A materials domain language model for text mining and information extraction.npj Computational Materials, 8(1):102, 2022
Reference 71
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Observation d6348a59-d30c-4a5c-99a2-4685e0d17b16 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools A general-purpose material property data extraction pipeline from large polymer corpora using natural language processing.npj Computational Materials, 9(1):52, 2023
Reference 72
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Observation c652167d-9bc8-494d-b13d-0db67c566682 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Molscribe: robust molecular structure recognition with image-to-graph generation.Journal of Chemical Information and Modeling, 63(7):1925–1934, 2023
Reference 73
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Observation 83a5b0ae-e232-422b-9490-08a87f2f54ab · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools DePlot: One-shot visual language reasoning by plot-to-table translation
Reference 74
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Observation 248367ef-bf4e-4f3c-ac39-214dc973adc3 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Mascqa: investigating materials science knowledge of large language models.Digital Discovery, 3(2):313–327, 2024
Reference 75
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Observation 850b9e21-d4ec-400b-9678-6838fbd07a53 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Assessment of fine-tuned large language models for real-world chemistry and material science applications.Chemical science, 16(2):670–684, 2025
Reference 76
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Observation 492b5158-2234-4f0c-9eb2-234cba9797d7 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Gpt-j-6b: A 6 billion parameter autoregressive language model, 2021
Reference 77
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Observation 23c553ec-7b33-4346-b63e-55c7231a0671 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools The Llama 3 Herd of Models
Reference 78
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Observation 05b99a8b-a83f-4b8a-b3ac-0814cb5e8262 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Mistral 7B
Reference 79
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A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Smiles, a chemical language and information system
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Observation 124f8404-92a4-49ad-9188-80f421c1b2f3 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Uni-SMART: Universal Science Multimodal Analysis and Research Transformer
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Observation 099be7b0-622a-413d-95ba-d98da1c0289b · outbound
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Observation 07feffc6-4759-4837-a162-d560c75f8a85 · outbound
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Observation 66d1c0d4-22c3-45c8-b753-8d122c28df05 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Mace: Higher order equivariant message passing neural networks for fast and accurate force fields.Advances in neural information processing systems, 35:11423–11436, 2022
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A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Ani-1: an extensible neural network potential with dft accuracy at force field computational cost.Chemical science, 8(4):3192–3203, 2017
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Observation c886f328-1c0f-4504-827d-5b379decfbea · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Generalized neural-network representation of high-dimensional potential- energy surfaces.Physical review letters, 98(14):146401, 2007
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Observation 6e2e015a-fa79-4b35-9034-4dafcf065d75 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network.Science advances, 5(8):eaav6490, 2019
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Observation deda823a-f9ca-4085-a205-ee77d3d2a412 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Aimnet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needs.Chemical Science, 2025
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Observation 2cd0e5d7-16e8-43aa-94b6-0ec39a5a6b4d · outbound
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Observation 1798da98-80b4-4601-a9da-e7ac9d6a09ed · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Self-referencing embedded strings (selfies): A 100% robust molecular string representation.Machine Learning: Science and Technology, 1(4):045024, 2020
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Observation 02007e70-d8a0-4ee0-9476-d7aafa5d6119 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Zinc 15–ligand discovery for everyone.Journal of chemical information and modeling, 55(11):2324–2337, 2015
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Observation 932be6fe-ec6c-4f7c-a75a-ebfdb1e46b79 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Zinc20—a free ultralarge-scale chemical database for ligand discovery.Journal of chemical information and modeling, 60(12):6065–6073, 2020
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Observation b5f04dc2-41b3-496d-b45b-14ad2253c7be · outbound
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Observation 02b087c5-d218-4fab-9b2b-ba267792a9f7 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Chembl web services: streamlining access to drug discovery data and utilities
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A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Schnet–a deep learning architecture for molecules and materials.The Journal of Chemical Physics, 148(24), 2018
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Observation c409da0a-d472-4877-a9ce-6dd4a16046fc · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Commentary: The materials project: A materials genome approach to accelerating materials innovation.APL materials, 1(1), 2013
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Observation c4be6679-2617-42fb-9cdb-dafb40f4a399 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Enumeration of 166 billion organic small molecules in the chemical universe database gdb-17.Journal of chemical information and modeling, 52(11):2864–2875, 2012
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Observation 091dcb15-506a-46c9-a82c-d63d9b142b46 · outbound
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools Quantum chemistry structures and properties of 134 kilo molecules.Scientific data, 1(1):1–7, 2014
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A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools A compact review of molecular property prediction with graph neural networks.Drug Discovery Today: Technologies, 37:1–12, 2020
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A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction
Reference 100
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Reference 6
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General-purpose LLMs as Constrained Crystal Composition Generators A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools
Reference 19
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Property Prediction of Stacked Bilayer Materials: A Multimodal Learning Approach A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools
Reference 13
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