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| Molformer: Motif-based Transformer on 3D Heterogeneous Molecular Graphs | Oct 4, 2021 | 3D geometrygraph construction | CodeCode Available | 1 |
| IRIS: Interactive Research Ideation System for Accelerating Scientific Discovery | Apr 23, 2025 | scientific discovery | CodeCode Available | 1 |
| Going From Molecules to Genomic Variations to Scientific Discovery: Intelligent Algorithms and Architectures for Intelligent Genome Analysis | May 16, 2022 | scientific discovery | CodeCode Available | 1 |
| A Transformer Model for Symbolic Regression towards Scientific Discovery | Dec 7, 2023 | regressionscientific discovery | CodeCode Available | 1 |
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| Gemini: Dynamic Bias Correction for Autonomous Experimentation and Molecular Simulation | Mar 5, 2021 | Bayesian Optimizationregression | CodeCode Available | 1 |
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| Deep Denoising For Scientific Discovery: A Case Study In Electron Microscopy | Oct 24, 2020 | Denoisingscientific discovery | CodeCode Available | 1 |
| Deep Generative Symbolic Regression | Dec 30, 2023 | FormHeuristic Search | CodeCode Available | 1 |
| Constructing Custom Thermodynamics Using Deep Learning | Aug 8, 2023 | Deep LearningPhysical Intuition | CodeCode Available | 1 |
| AIGS: Generating Science from AI-Powered Automated Falsification | Nov 17, 2024 | scientific discovery | CodeCode Available | 1 |
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| Machine-Guided Discovery of a Real-World Rogue Wave Model | Nov 21, 2023 | Model Selectionregression | CodeCode Available | 1 |
| MLExchange: A web-based platform enabling exchangeable machine learning workflows for scientific studies | Aug 20, 2022 | scientific discovery | CodeCode Available | 1 |
| Bayesian optimization with known experimental and design constraints for chemistry applications | Mar 29, 2022 | Bayesian Optimizationscientific discovery | CodeCode Available | 1 |
| Deep Learning and Symbolic Regression for Discovering Parametric Equations | Jul 1, 2022 | BIG-bench Machine LearningDeep Learning | CodeCode Available | 1 |
| Can Language Models Falsify? Evaluating Algorithmic Reasoning with Counterexample Creation | Feb 26, 2025 | Ingenuityscientific discovery | CodeCode Available | 1 |
| HSG-12M: A Large-Scale Spatial Multigraph Dataset | Jun 10, 2025 | Graph Learningscientific discovery | CodeCode Available | 1 |
| Applications of Gaussian Processes at Extreme Lengthscales: From Molecules to Black Holes | Mar 24, 2023 | Bayesian OptimisationGaussian Processes | CodeCode Available | 1 |
| BLADE: Benchmarking Language Model Agents for Data-Driven Science | Aug 19, 2024 | BenchmarkingDecision Making | CodeCode Available | 1 |
| ClimateChat: Designing Data and Methods for Instruction Tuning LLMs to Answer Climate Change Queries | Jun 12, 2025 | scientific discovery | CodeCode Available | 1 |
