Federico Ghimenti

Timothee Leleu, Sudeera Gunathilaka, Federico Ghimenti et al.

Large language Model (LLM)-assisted algorithm discovery is an iterative, black-box optimization process over programs to approximatively solve a target task, where an LLM proposes candidate programs and an external evaluator provides task feedback. Despite intense recent research on the topic and promising results, how can the LLM internal representation of the space of possible programs be maximally exploited to improve performance is an open question. Here, we introduce Contrastive Concept-Tree Search (CCTS), which extracts a hierarchical concept representation from the generated programs and learns a contrastive concept model that guides parent selection. By reweighting parents using a likelihood-ratio score between high- and low-performing solutions, CCTS biases search toward useful concept combinations and away from misleading ones, providing guidance through an explicit concept hierarchy rather than the algorithm lineage constructed by the LLM. We show that CCTS improves search efficiency over fitness-based baselines and produces interpretable, task-specific concept trees across a benchmark of open Erdős-type combinatorics problems. Our analysis indicates that the gains are driven largely by learning which concepts to avoid. We further validate these findings in a controlled synthetic algorithm-discovery environment, which reproduces qualitatively the search dynamics observed with the LLMs.

Haining Pan, James V. Roggeveen, Erez Berg et al.

Large language models (LLMs) have shown remarkable progress in coding and math problem-solving, but evaluation on advanced research-level problems in hard sciences remains scarce. To fill this gap, we present CMT-Benchmark, a dataset of 50 problems covering condensed matter theory (CMT) at the level of an expert researcher. Topics span analytical and computational approaches in quantum many-body, and classical statistical mechanics. The dataset was designed and verified by a panel of expert researchers from around the world. We built the dataset through a collaborative environment that challenges the panel to write and refine problems they would want a research assistant to solve, including Hartree-Fock, exact diagonalization, quantum/variational Monte Carlo, density matrix renormalization group (DMRG), quantum/classical statistical mechanics, and model building. We evaluate LLMs by programmatically checking solutions against expert-supplied ground truth. We developed machine-grading, including symbolic handling of non-commuting operators via normal ordering. They generalize across tasks too. Our evaluations show that frontier models struggle with all of the problems in the dataset, highlighting a gap in the physical reasoning skills of current LLMs. Notably, experts identified strategies for creating increasingly difficult problems by interacting with the LLMs and exploiting common failure modes. The best model, GPT5, solves 30\% of the problems; average across 17 models (GPT, Gemini, Claude, DeepSeek, Llama) is 11.4$\pm$2.1\%. Moreover, 18 problems are solved by none of the 17 models, and 26 by at most one. These unsolved problems span Quantum Monte Carlo, Variational Monte Carlo, and DMRG. Answers sometimes violate fundamental symmetries or have unphysical scaling dimensions. We believe this benchmark will guide development toward capable AI research assistants and tutors.