Synthetic Data Pretraining

Despite long-standing efforts in accelerating scientific discovery with AI, building AI co-scientists remains challenging due to limited high-quality data for training and evaluation. To tackle this data scarcity issue, we present AutoSDT, an automatic pipeline that collects high-quality coding tasks in real-world data-driven discovery workflows. AutoSDT leverages the coding capabilities and parametric knowledge of LLMs to search for diverse sources, select ecologically valid tasks, and synthesize accurate task instructions and code solutions. Using our pipeline, we construct AutoSDT-5K, a dataset of 5,404 coding tasks for data-driven discovery that covers four scientific disciplines and 756 unique Python packages. To the best of our knowledge, AutoSDT-5K is the only automatically collected and the largest open dataset for data-driven scientific discovery. Expert feedback on a subset of 256 tasks shows the effectiveness of AutoSDT: 93% of the collected tasks are ecologically valid, and 92.2% of the synthesized programs are functionally correct. Trained on AutoSDT-5K, the Qwen2.5-Coder-Instruct LLM series, dubbed AutoSDT-Coder, show substantial improvement on two challenging data-driven discovery benchmarks, ScienceAgentBench and DiscoveryBench. Most notably, AutoSDT-Coder-32B reaches the same level of performance as GPT-4o on ScienceAgentBench with a success rate of 7.8%, doubling the performance of its base model. On DiscoveryBench, it lifts the hypothesis matching score to 8.1, bringing a 17.4% relative improvement and closing the gap between open-weight models and GPT-4o.

Scientific machine learning uses simulation data to train surrogate models for fast physical-field prediction across geometries. Local shape editing can expand limited geometry collections, but whether its variants improve prediction on unseen geometries, and how to allocate them across sources, require controlled evaluation. We introduce AneumoBench, a dataset and benchmark linking 401 source aneurysm geometries to 9,693 locally edited descendant records, with computational fluid dynamics (CFD) fields computed on both. It contains 80,752 steady velocity-pressure cases across eight inlet conditions and 9,715 transient sequences of velocity, pressure, and wall shear stress (WSS). Each sequence contains 100 frames sampled at 0.01-s intervals from a 1-s cardiac cycle. Mesh, point, and voxel interfaces support steady field prediction and WSS forecasting from four observed frames. With family-disjoint splits, we compare source-only training, descendant training, and descendant pretraining followed by source fine-tuning across nine architectures on 79 held-out sources. Under the reported schedules, two-stage training lowers steady-field and reset-window WSS errors relative to source-only training. With the number of sampled fields and training updates fixed within each comparison, GraphSAGE benefits from descendant training and from distributing a fixed number of descendants across more sources. For WSS, reset-window gains do not consistently persist through 96-step rollout, and lower trajectory error need not improve cycle-level shear metrics or hotspot localization. These data and protocols enable researchers to compare descendant selection and training strategies on the same unseen source geometries.