Can LLMs predict the outcomes of machine learning experiments?

Accelerating scientific discovery requires the identification of which experiments would yield the best outcomes before committing resources to costly physical validation. While existing benchmarks evaluate LLMs on scientific knowledge and reasoning, their ability to predict experimental outcomes - a task where AI could significantly exceed human capabilities - remains largely underexplored. We introduce SciPredict, a benchmark comprising 405 tasks derived from recent empirical studies in 33 specialized sub-fields of physics, biology, and chemistry. SciPredict addresses two critical questions: (a) can LLMs predict the outcome of scientific experiments with sufficient accuracy? and (b) can such predictions be reliably used in the scientific research process? Evaluations reveal fundamental limitations on both fronts. Model accuracies are 14-26% and human expert performance is $\approx$20%. Although some frontier models exceed human performance model accuracy is still far below what would enable reliable experimental guidance. Even within the limited performance, models fail to distinguish reliable predictions from unreliable ones, achieving only $\approx$20% accuracy regardless of their confidence or whether they judge outcomes as predictable without physical experimentation. Human experts, in contrast, demonstrate strong calibration: their accuracy increases from $\approx$5% to $\approx$80% as they deem outcomes more predictable without conducting the experiment. SciPredict establishes a rigorous framework demonstrating that superhuman performance in experimental science requires not just better predictions, but better awareness of prediction reliability. For reproducibility all our data and code are provided at https://github.com/scaleapi/scipredict

Large language models (LLMs) face a fundamental trade-off between computational efficiency (e.g., number of parameters) and output quality, especially when deployed on computationally limited devices such as phones or laptops. One way to address this challenge is by following the example of humans and have models ask for help when they believe they are incapable of solving a problem on their own; we can overcome this trade-off by allowing smaller models to respond to queries when they believe they can provide good responses, and deferring to larger models when they do not believe they can. To this end, in this paper, we investigate the viability of Predict-Answer/Act (PA) and Reason-Predict-Reason-Answer/Act (RPRA) paradigms where models predict -- prior to responding -- how an LLM judge would score their output. We evaluate three approaches: zero-shot prediction, prediction using an in-context report card, and supervised fine-tuning. Our results show that larger models (particularly reasoning models) perform well when predicting generic LLM judges zero-shot, while smaller models can reliably predict such judges well after being fine-tuned or provided with an in-context report card. Altogether, both approaches can substantially improve the prediction accuracy of smaller models, with report cards and fine-tuning achieving mean improvements of up to 55% and 52% across datasets, respectively. These findings suggest that models can learn to predict their own performance limitations, paving the way for more efficient and self-aware AI systems.

As language models accelerate scientific research by automating hypothesis generation and implementation, a new bottleneck emerges: evaluating and filtering hundreds of AI-generated ideas without exhaustive experimentation. We ask whether LMs can learn to forecast the empirical success of research ideas before any experiments are run. We study comparative empirical forecasting: given a benchmark-specific research goal and two candidate ideas, predict which will achieve better benchmark performance. We construct a dataset of 11,488 idea pairs grounded in objective outcomes from PapersWithCode. While off-the-shelf 8B-parameter models struggle (30% acc.), SFT dramatically boosts performance to 77.1%, outperforming GPT-5 (61.1%). By framing evaluation as a reasoning task via Reinforcement Learning with Verifiable Rewards (RLVR), we train models to discover latent reasoning paths, achieving 71.35% acc. with interpretable justifications. Through additional ablations and out-of-distribution tests, we show robustness to surface-level heuristics and transfer to both a cross-domain time-split test set and an independently constructed test set. Our results demonstrate that compute-efficient small language models can serve as effective, objective verifiers, offering a scalable path for autonomous scientific discovery.