We present a novel AI-based approach to accelerate conservative-to-primitive inversion in relativistic hydrodynamics simulations, focusing on hybrid piecewise polytropic and tabulated equations of state. Traditional root-finding methods are computationally intensive, particularly in large-scale simulations. To address this, we employ feedforward neural networks (NNC2PS and NNC2PL), trained in PyTorch and optimized for GPU inference using NVIDIA TensorRT, achieving significant speedups with minimal loss in accuracy. The NNC2PS model achieves $L_1$ and $L_\infty$ errors of $4.54 \times 10^{-7}$ and $3.44 \times 10^{-6}$, respectively, with the NNC2PL model yielding even lower error values. TensorRT optimization ensures high accuracy, with FP16 quantization offering 7x faster performance than traditional root-finding methods. Our AI models outperform conventional CPU solvers, demonstrating enhanced inference times, particularly for large datasets. We release the scientific software developed for this work, enabling the validation and extension of our findings. These results highlight the potential of AI, combined with GPU optimization, to significantly improve the efficiency and scalability of numerical relativity simulations.

Since language models (LMs) now outperform average humans on many challenging tasks, it has become increasingly difficult to develop challenging, high-quality, and realistic evaluations. We address this issue by examining LMs' capabilities to generate code for solving real scientific research problems. Incorporating input from scientists and AI researchers in 16 diverse natural science sub-fields, including mathematics, physics, chemistry, biology, and materials science, we created a scientist-curated coding benchmark, SciCode. The problems in SciCode naturally factorize into multiple subproblems, each involving knowledge recall, reasoning, and code synthesis. In total, SciCode contains 338 subproblems decomposed from 80 challenging main problems. It offers optional descriptions specifying useful scientific background information and scientist-annotated gold-standard solutions and test cases for evaluation. Claude3.5-Sonnet, the best-performing model among those tested, can solve only 4.6% of the problems in the most realistic setting. We believe that SciCode demonstrates both contemporary LMs' progress towards becoming helpful scientific assistants and sheds light on the development and evaluation of scientific AI in the future.

The prediction of protein 3D structure from amino acid sequence is a computational grand challenge in biophysics, and plays a key role in robust protein structure prediction algorithms, from drug discovery to genome interpretation. The advent of AI models, such as AlphaFold, is revolutionizing applications that depend on robust protein structure prediction algorithms. To maximize the impact, and ease the usability, of these novel AI tools we introduce APACE, AlphaFold2 and advanced computing as a service, a novel computational framework that effectively handles this AI model and its TB-size database to conduct accelerated protein structure prediction analyses in modern supercomputing environments. We deployed APACE in the Delta supercomputer, and quantified its performance for accurate protein structure predictions using four exemplar proteins: 6AWO, 6OAN, 7MEZ, and 6D6U. Using up to 200 ensembles, distributed across 50 nodes in Delta, equivalent to 200 A100 NVIDIA GPUs, we found that APACE is up to two orders of magnitude faster than off-the-shelf AlphaFold2 implementations, reducing time-to-solution from weeks to minutes. This computational approach may be readily linked with robotics laboratories to automate and accelerate scientific discovery.