Predicting band gap from chemical composition: A simple learned model for a material property with atypical statistics

In solid-state materials science, substantial efforts have been devoted to the calculation and modeling of the electronic band gap. While a wide range of ab initio methods and machine learning algorithms have been created that can predict this quantity, the development of new computational approaches for studying the band gap remains an active area of research. Here we introduce a simple machine learning model for predicting the band gap using only the chemical composition of the crystalline material. To motivate the form of the model, we first analyze the empirical distribution of the band gap, which sheds new light on its atypical statistics. Specifically, our analysis enables us to frame band gap prediction as a task of modeling a mixed random variable, and we design our model accordingly. Our model formulation incorporates thematic ideas from chemical heuristic models for other material properties in a manner that is suited towards the band gap modeling task. The model has exactly one parameter corresponding to each element, which is fit using data. To predict the band gap for a given material, the model computes a weighted average of the parameters associated with its constituent elements and then takes the maximum of this quantity and zero. The model provides heuristic chemical interpretability by intuitively capturing the associations between the band gap and individual chemical elements.

OccamLLM: Fast and Exact Language Model Arithmetic in a Single Step

Despite significant advancements in text generation and reasoning, Large Language Models (LLMs) still face challenges in accurately performing complex arithmetic operations. To achieve accurate calculations, language model systems often enable LLMs to generate code for arithmetic operations. However, this approach compromises speed and security and, if finetuning is involved, risks the language model losing prior capabilities. We propose a framework that enables exact arithmetic in \textit{a single autoregressive step}, providing faster, more secure, and more interpretable LLM systems with arithmetic capabilities. We use the hidden states of an LLM to control a symbolic architecture which performs arithmetic. Our implementation using Llama 3 8B Instruct with OccamNet as a symbolic model (OccamLlama) achieves 100\% accuracy on single arithmetic operations ($+,-,\times,\div,\sin{},\cos{},\log{},\exp{},\sqrt{}$), outperforming GPT 4o and on par with GPT 4o using a code interpreter. OccamLlama also outperforms both Llama 3 8B Instruct and GPT 3.5 Turbo on multistep reasoning problems involving challenging arithmetic, thus enabling small LLMs to match the arithmetic performance of even much larger models. We will make our code public shortly.

QuanTA: Efficient High-Rank Fine-Tuning of LLMs with Quantum-Informed Tensor Adaptation

We propose Quantum-informed Tensor Adaptation (QuanTA), a novel, easy-to-implement, fine-tuning method with no inference overhead for large-scale pre-trained language models. By leveraging quantum-inspired methods derived from quantum circuit structures, QuanTA enables efficient high-rank fine-tuning, surpassing the limitations of Low-Rank Adaptation (LoRA)--low-rank approximation may fail for complicated downstream tasks. Our approach is theoretically supported by the universality theorem and the rank representation theorem to achieve efficient high-rank adaptations. Experiments demonstrate that QuanTA significantly enhances commonsense reasoning, arithmetic reasoning, and scalability compared to traditional methods. Furthermore, QuanTA shows superior performance with fewer trainable parameters compared to other approaches and can be designed to integrate with existing fine-tuning algorithms for further improvement, providing a scalable and efficient solution for fine-tuning large language models and advancing state-of-the-art in natural language processing.

Q-Flow: Generative Modeling for Differential Equations of Open Quantum Dynamics with Normalizing Flows

Studying the dynamics of open quantum systems holds the potential to enable breakthroughs both in fundamental physics and applications to quantum engineering and quantum computation. Due to the high-dimensional nature of the problem, customized deep generative neural networks have been instrumental in modeling the high-dimensional density matrix $\rho$, which is the key description for the dynamics of such systems. However, the complex-valued nature and normalization constraints of $\rho$, as well as its complicated dynamics, prohibit a seamless connection between open quantum systems and the recent advances in deep generative modeling. Here we lift that limitation by utilizing a reformulation of open quantum system dynamics to a partial differential equation (PDE) for a corresponding probability distribution $Q$, the Husimi Q function. Thus, we model the Q function seamlessly with off-the-shelf deep generative models such as normalizing flows. Additionally, we develop novel methods for learning normalizing flow evolution governed by high-dimensional PDEs, based on the Euler method and the application of the time-dependent variational principle. We name the resulting approach Q-Flow and demonstrate the scalability and efficiency of Q-Flow on open quantum system simulations, including the dissipative harmonic oscillator and the dissipative bosonic model. Q-Flow is superior to conventional PDE solvers and state-of-the-art physics-informed neural network solvers, especially in high-dimensional systems.

AI-Assisted Discovery of Quantitative and Formal Models in Social Science

In social science, formal and quantitative models, such as ones describing economic growth and collective action, are used to formulate mechanistic explanations, provide predictions, and uncover questions about observed phenomena. Here, we demonstrate the use of a machine learning system to aid the discovery of symbolic models that capture nonlinear and dynamical relationships in social science datasets. By extending neuro-symbolic methods to find compact functions and differential equations in noisy and longitudinal data, we show that our system can be used to discover interpretable models from real-world data in economics and sociology. Augmenting existing workflows with symbolic regression can help uncover novel relationships and explore counterfactual models during the scientific process. We propose that this AI-assisted framework can bridge parametric and non-parametric models commonly employed in social science research by systematically exploring the space of nonlinear models and enabling fine-grained control over expressivity and interpretability.