SciCode: A Research Coding Benchmark Curated by Scientists

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.

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.

Leveraging 2D Information for Long-term Time Series Forecasting with Vanilla Transformers

Time series prediction is crucial for understanding and forecasting complex dynamics in various domains, ranging from finance and economics to climate and healthcare. Based on Transformer architecture, one approach involves encoding multiple variables from the same timestamp into a single temporal token to model global dependencies. In contrast, another approach embeds the time points of individual series into separate variate tokens. The former method faces challenges in learning variate-centric representations, while the latter risks missing essential temporal information critical for accurate forecasting. In our work, we introduce GridTST, a model that combines the benefits of two approaches using innovative multi-directional attentions based on a vanilla Transformer. We regard the input time series data as a grid, where the $x$-axis represents the time steps and the $y$-axis represents the variates. A vertical slicing of this grid combines the variates at each time step into a \textit{time token}, while a horizontal slicing embeds the individual series across all time steps into a \textit{variate token}. Correspondingly, a \textit{horizontal attention mechanism} focuses on time tokens to comprehend the correlations between data at various time steps, while a \textit{vertical}, variate-aware \textit{attention} is employed to grasp multivariate correlations. This combination enables efficient processing of information across both time and variate dimensions, thereby enhancing the model's analytical strength. % We also integrate the patch technique, segmenting time tokens into subseries-level patches, ensuring that local semantic information is retained in the embedding. The GridTST model consistently delivers state-of-the-art performance across various real-world datasets.

TENG: Time-Evolving Natural Gradient for Solving PDEs with Deep Neural Net

Partial differential equations (PDEs) are instrumental for modeling dynamical systems in science and engineering. The advent of neural networks has initiated a significant shift in tackling these complexities though challenges in accuracy persist, especially for initial value problems. In this paper, we introduce the $\textit{Time-Evolving Natural Gradient (TENG)}$, generalizing time-dependent variational principles and optimization-based time integration, leveraging natural gradient optimization to obtain high accuracy in neural-network-based PDE solutions. Our comprehensive development includes algorithms like TENG-Euler and its high-order variants, such as TENG-Heun, tailored for enhanced precision and efficiency. TENG's effectiveness is further validated through its performance, surpassing current leading methods and achieving machine precision in step-by-step optimizations across a spectrum of PDEs, including the heat equation, Allen-Cahn equation, and Burgers' equation.

Pairing-based graph neural network for simulating quantum materials

We develop a pairing-based graph neural network for simulating quantum many-body systems. Our architecture augments a BCS-type geminal wavefunction with a generalized pair amplitude parameterized by a graph neural network. Variational Monte Carlo with our neural network simultaneously provides an accurate, flexible, and scalable method for simulating many-electron systems. We apply this method to two-dimensional semiconductor electron-hole bilayers and obtain accurate results on a variety of interaction-induced phases, including the exciton Bose-Einstein condensate, electron-hole superconductor, and bilayer Wigner crystal. Our study demonstrates the potential of physically-motivated neural network wavefunctions for quantum materials simulations.

Enhancing Job Recommendation through LLM-based Generative Adversarial Networks

Recommending suitable jobs to users is a critical task in online recruitment platforms, as it can enhance users' satisfaction and the platforms' profitability. While existing job recommendation methods encounter challenges such as the low quality of users' resumes, which hampers their accuracy and practical effectiveness. With the rapid development of large language models (LLMs), utilizing the rich external knowledge encapsulated within them, as well as their powerful capabilities of text processing and reasoning, is a promising way to complete users' resumes for more accurate recommendations. However, directly leveraging LLMs to enhance recommendation results is not a one-size-fits-all solution, as LLMs may suffer from fabricated generation and few-shot problems, which degrade the quality of resume completion. In this paper, we propose a novel LLM-based approach for job recommendation. To alleviate the limitation of fabricated generation for LLMs, we extract accurate and valuable information beyond users' self-description, which helps the LLMs better profile users for resume completion. Specifically, we not only extract users' explicit properties (e.g., skills, interests) from their self-description but also infer users' implicit characteristics from their behaviors for more accurate and meaningful resume completion. Nevertheless, some users still suffer from few-shot problems, which arise due to scarce interaction records, leading to limited guidance for the models in generating high-quality resumes. To address this issue, we propose aligning unpaired low-quality with high-quality generated resumes by Generative Adversarial Networks (GANs), which can refine the resume representations for better recommendation results. Extensive experiments on three large real-world recruitment datasets demonstrate the effectiveness of our proposed method.

Lift Yourself Up: Retrieval-augmented Text Generation with Self Memory

With direct access to human-written reference as memory, retrieval-augmented generation has achieved much progress in a wide range of text generation tasks. Since better memory would typically prompt better generation~(we define this as primal problem), previous works mainly focus on how to retrieve better memory. However, one fundamental limitation exists for current literature: the memory is retrieved from a fixed corpus and is bounded by the quality of the corpus. Due to the finite retrieval space, bounded memory would greatly limit the potential of the memory-augmented generation model. In this paper, by exploring the duality of the primal problem: better generation also prompts better memory, we propose a framework called Selfmem, which iteratively adopts a retrieval-augmented generator itself to generate an unbounded memory pool and uses a memory selector to pick one generated memory for the next generation round. By combining the primal and dual problem, a retrieval-augmented generation model could lift itself up with its own output in the infinite generation space. To verify our framework, we conduct extensive experiments across various text generation scenarios including neural machine translation, abstractive summarization and dialogue generation over seven datasets and achieve state-of-the-art results in JRC-Acquis(four directions), XSum(50.3 ROUGE-1) and BigPatent(62.9 ROUGE-1).

GenPhys: From Physical Processes to Generative Models

Since diffusion models (DM) and the more recent Poisson flow generative models (PFGM) are inspired by physical processes, it is reasonable to ask: Can physical processes offer additional new generative models? We show that the answer is yes. We introduce a general family, Generative Models from Physical Processes (GenPhys), where we translate partial differential equations (PDEs) describing physical processes to generative models. We show that generative models can be constructed from s-generative PDEs (s for smooth). GenPhys subsume the two existing generative models (DM and PFGM) and even give rise to new families of generative models, e.g., "Yukawa Generative Models" inspired from weak interactions. On the other hand, some physical processes by default do not belong to the GenPhys family, e.g., the wave equation and the Schr\"{o}dinger equation, but could be made into the GenPhys family with some modifications. Our goal with GenPhys is to explore and expand the design space of generative models.

Autoregressive Neural TensorNet: Bridging Neural Networks and Tensor Networks for Quantum Many-Body Simulation

Quantum many-body physics simulation has important impacts on understanding fundamental science and has applications to quantum materials design and quantum technology. However, due to the exponentially growing size of the Hilbert space with respect to the particle number, a direct simulation is intractable. While representing quantum states with tensor networks and neural networks are the two state-of-the-art methods for approximate simulations, each has its own limitations in terms of expressivity and optimization. To address these challenges, we develop a novel architecture, Autoregressive Neural TensorNet (ANTN), which bridges tensor networks and autoregressive neural networks. We show that Autoregressive Neural TensorNet parameterizes normalized wavefunctions with exact sampling, generalizes the expressivity of tensor networks and autoregressive neural networks, and inherits a variety of symmetries from autoregressive neural networks. We demonstrate our approach on the 2D $J_1$-$J_2$ Heisenberg model with different systems sizes and coupling parameters, outperforming both tensor networks and autoregressive neural networks. Our work opens up new opportunities for both scientific simulations and machine learning applications.

Artificial intelligence for artificial materials: moiré atom

Moir\'e engineering in atomically thin van der Waals heterostructures creates artificial quantum materials with designer properties. We solve the many-body problem of interacting electrons confined to a moir\'e superlattice potential minimum (the moir\'e atom) using a 2D fermionic neural network. We show that strong Coulomb interactions in combination with the anisotropic moir\'e potential lead to striking ``Wigner molecule" charge density distributions observable with scanning tunneling microscopy.