Furthermore, we explore the potential of language models in generating co-crystals. Finally, we present numerous previously unknown co-crystals predicted by GEM-CODE and discuss its potential in accelerating drug development.

This energy usage is comparable to that of around 180,000 U.S. households, each

The omnipresence of NP-hard combinatorial optimization problems (COPs) compels domain experts to engage in trial-and-error heuristic design. The long-standing endeavor of design automation has gained new momentum with the rise of large language models (LLMs).

Symbolic regression (SR), the automated discovery of mathematical expressions from data, is a cornerstone of scientific inquiry. However, it is often hindered by the combinatorial explosion of the search space and a tendency to overfit. Popular methods, rooted in genetic programming, explore this space syntactically, often yielding overly complex, uninterpretable models. This paper introduces IdeaSearchFitter, a framework that employs Large Language Models (LLMs) as semantic operators within an evolutionary search. By generating candidate expressions guided by natural-language rationales, our method biases discovery towards models that are not only accurate but also conceptually coherent and interpretable. We demonstrate IdeaSearchFitter's efficacy across diverse challenges: it achieves competitive, noise-robust performance on the Feynman Symbolic Regression Database (FSReD), outperforming several strong baselines; discovers mechanistically aligned models with good accuracy-complexity trade-offs on real-world data; and derives compact, physically-motivated parametrizations for Parton Distribution Functions in a frontier high-energy physics application. IdeaSearchFitter is a specialized module within our broader iterated agent framework, IdeaSearch, which is publicly available at https://www.ideasearch.cn/.

Inverse Kinematics (IK) is a core problem in robotics, in which joint configurations are found to achieve a desired end-effector pose. Although analytical solvers are fast and efficient, they are limited to systems with low degrees-of-freedom and specific topological structures. Numerical optimization-based approaches are more general, but suffer from high computational costs and frequent convergence to spurious local minima. Recent efforts have explored the use of GPUs to combine sampling and optimization to enhance both the accuracy and speed of IK solvers. We build on this recent literature and introduce HJCD-IK, a GPU-accelerated, sampling-based hybrid solver that combines an orientation-aware greedy coordinate descent initialization scheme with a Jacobian-based polishing routine. This design enables our solver to improve both convergence speed and overall accuracy as compared to the state-of-the-art, consistently finding solutions along the accuracy-latency Pareto frontier and often achieving order-of-magnitude gains. In addition, our method produces a broad distribution of high-quality samples, yielding the lowest maximum mean discrepancy. We release our code open-source for the benefit of the community.

To fill this gap, we propose a general and rigorous method, namely boundary decomposition for nadir objective vector estimation (BDNE).