Jiashuo Liu

Titouan Duston, Shuo Xin, Yang Sun et al.

We introduce AInsteinBench, a large-scale benchmark for evaluating whether large language model (LLM) agents can operate as scientific computing development agents within real research software ecosystems. Unlike existing scientific reasoning benchmarks which focus on conceptual knowledge, or software engineering benchmarks that emphasize generic feature implementation and issue resolving, AInsteinBench evaluates models in end-to-end scientific development settings grounded in production-grade scientific repositories. The benchmark consists of tasks derived from maintainer-authored pull requests across six widely used scientific codebases, spanning quantum chemistry, quantum computing, molecular dynamics, numerical relativity, fluid dynamics, and cheminformatics. All benchmark tasks are carefully curated through multi-stage filtering and expert review to ensure scientific challenge, adequate test coverage, and well-calibrated difficulty. By leveraging evaluation in executable environments, scientifically meaningful failure modes, and test-driven verification, AInsteinBench measures a model's ability to move beyond surface-level code generation toward the core competencies required for computational scientific research.

Jiayun Wu, Jiashuo Liu, Zhiyuan Zeng et al.

LLM deployment in critical domains is currently impeded by persistent hallucinations--generating plausible but factually incorrect assertions. While scaling laws drove significant improvements in general capabilities, theoretical frameworks suggest hallucination is not merely stochastic error but a predictable statistical consequence of training objectives prioritizing mimicking data distribution over epistemic honesty. Standard RLVR paradigms, utilizing binary reward signals, inadvertently incentivize models as good test-takers rather than honest communicators, encouraging guessing whenever correctness probability exceeds zero. This paper presents an exhaustive investigation into behavioral calibration, which incentivizes models to stochastically admit uncertainty by abstaining when not confident, aligning model behavior with accuracy. Synthesizing recent advances, we propose and evaluate training interventions optimizing strictly proper scoring rules for models to output a calibrated probability of correctness. Our methods enable models to either abstain from producing a complete response or flag individual claims where uncertainty remains. Utilizing Qwen3-4B-Instruct, empirical analysis reveals behavior-calibrated reinforcement learning allows smaller models to surpass frontier models in uncertainty quantification--a transferable meta-skill decouplable from raw predictive accuracy. Trained on math reasoning tasks, our model's log-scale Accuracy-to-Hallucination Ratio gain (0.806) exceeds GPT-5's (0.207) in a challenging in-domain evaluation (BeyondAIME). Moreover, in cross-domain factual QA (SimpleQA), our 4B LLM achieves zero-shot calibration error on par with frontier models including Grok-4 and Gemini-2.5-Pro, even though its factual accuracy is much lower.