Haining Pan

Hao Cui, Zahra Shamsi, Gowoon Cheon et al.

Scientific problem-solving involves synthesizing information while applying expert knowledge. We introduce CURIE, a scientific long-Context Understanding,Reasoning and Information Extraction benchmark to measure the potential of Large Language Models (LLMs) in scientific problem-solving and assisting scientists in realistic workflows. This benchmark introduces ten challenging tasks with a total of 580 problems and solution pairs curated by experts in six disciplines - materials science, condensed matter physics, quantum computing, geospatial analysis, biodiversity, and proteins - covering both experimental and theoretical work-flows in science. We evaluate a range of closed and open LLMs on tasks in CURIE which requires domain expertise, comprehension of long in-context information,and multi-step reasoning. While Gemini Flash 2.0 and Claude-3 show consistent high comprehension across domains, the popular GPT-4o and command-R+ fail dramatically on protein sequencing tasks. With the best performance at 32% there is much room for improvement for all models. We hope that insights gained from CURIE can guide the future development of LLMs in sciences. Evaluation code and data are in https://github.com/google/curie

Jacob Taylor, Haining Pan, Sankar Das Sarma

In unsupervised learning, the training data for deep learning does not come with any labels, thus forcing the algorithm to discover hidden patterns in the data for discerning useful information. This, in principle, could be a powerful tool in identifying topological order since topology does not always manifest in obvious physical ways (e.g., topological superconductivity) for its decisive confirmation. The problem, however, is that unsupervised learning is a difficult challenge, necessitating huge computing resources, which may not always work. In the current work, we combine unsupervised and supervised learning using an autoencoder to establish that unlabeled data in the Majorana splitting in realistic short disordered nanowires may enable not only a distinction between `topological' and `trivial', but also where their crossover happens in the relevant parameter space. This may be a useful tool in identifying topology in Majorana nanowires.

Justin B. Hart, Awwab A. Azam, Thomas Li et al.

We develop a representability-aware and interpolable neural network (NN) framework for predicting two-particle reduced density matrices (2-RDMs). The NN incorporates a subset of representability conditions through its architecture and loss function, and can operate on different momentum meshes, enabling evaluating the representability conditions across multiple meshes, which we call interpolated representability condition. The framework can be used either to predict 2-RDMs on large momentum meshes by interpolating exact results from small meshes, or as a variational 2-RDM ansatz optimized by energy minimization on arbitrary meshes. We apply this approach to the fractional Chern insulator in the one-band projected model of twisted bilayer MoTe$_2$ at twist angle $3.89^\circ$ and hole filling $2/3$. Trained on exact-diagonalization (ED) 2-RDMs from meshes with $12$ or $18$ momentum points using six different NN architectures, the best NN is the residual multilayer perceptron, which predicts the $6\times6$ 2-RDM with $97.07\%-98.18\%$ accuracy relative to the ED 2-RDM but predicts an energy $77.353$ meV above ED ground-state energy. We then variationally optimize the NN on several meshes including $6\times6$, predicting a $6\times 6$ energy of just $0.104$ meV below ED while maintaining $98.94\%-98.96\%$ accuracy. Compared with the conventional boundary-point semidefinite programming, which gives an energy $5.560$ meV below ED with $96.40\%-98.94\%$ accuracy, the NN achieves a more accurate energy and similar accuracy while using only less than 1/20 as many parameters. Eventually, we add a symmetric mesh of $48$ momentum points to the variational optimization of the NN, and provide a prediction of the many-body ground-state energy and the many-body quantum metric on that mesh.

Haining Pan, Nayantara Mudur, Will Taranto et al.

Large language models (LLMs) have demonstrated an unprecedented ability to perform complex tasks in multiple domains, including mathematical and scientific reasoning. We demonstrate that with carefully designed prompts, LLMs can accurately carry out key calculations in research papers in theoretical physics. We focus on a broadly used approximation method in quantum physics: the Hartree-Fock method, requiring an analytic multi-step calculation deriving approximate Hamiltonian and corresponding self-consistency equations. To carry out the calculations using LLMs, we design multi-step prompt templates that break down the analytic calculation into standardized steps with placeholders for problem-specific information. We evaluate GPT-4's performance in executing the calculation for 15 research papers from the past decade, demonstrating that, with correction of intermediate steps, it can correctly derive the final Hartree-Fock Hamiltonian in 13 cases and makes minor errors in 2 cases. Aggregating across all research papers, we find an average score of 87.5 (out of 100) on the execution of individual calculation steps. Overall, the requisite skill for doing these calculations is at the graduate level in quantum condensed matter theory. We further use LLMs to mitigate the two primary bottlenecks in this evaluation process: (i) extracting information from papers to fill in templates and (ii) automatic scoring of the calculation steps, demonstrating good results in both cases. The strong performance is the first step for developing algorithms that automatically explore theoretical hypotheses at an unprecedented scale.

Haining Pan, Nakul Aggarwal, J. H. Pixley

Modern neural networks are heavily overparameterized, and pruning, which removes redundant neurons or connections, has emerged as a key approach to compressing them without sacrificing performance. However, while practical pruning methods are well developed, whether pruning induces sharp phase transitions in the neural networks and, if so, to what universality class they belong, remain open questions. To address this, we study fully-connected neural networks trained on MNIST, independently varying the dropout (i.e., removing neurons) rate at both the training and evaluation stages to map the phase diagram. We identify three distinct phases: eumentia (the network learns), dementia (the network has forgotten), and amentia (the network cannot learn), sharply distinguished by the power-law scaling of the cross-entropy loss with the training dataset size. {In the eumentia phase, the algebraic decay of the loss, as documented in the machine learning literature as neural scaling laws, is from the perspective of statistical mechanics the hallmark of quasi-long-range order.} We demonstrate that the transition between the eumentia and dementia phases is accompanied by scale invariance, with a diverging length scale that exhibits hallmarks of a Berezinskii-Kosterlitz-Thouless-like transition; the phase structure is robust across different network widths and depths. Our results establish that dropout-induced pruning provides a concrete setting in which neural network behavior can be understood through the lens of statistical mechanics.

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.