Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This paper aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science.

SLSSNN: High energy efficiency spike-train level spiking neural networks with spatio-temporal conversion

Brain-inspired spiking neuron networks (SNNs) have attracted widespread research interest due to their low power features, high biological plausibility, and strong spatiotemporal information processing capability. Although adopting a surrogate gradient (SG) makes the non-differentiability SNN trainable, achieving comparable accuracy for ANNs and keeping low-power features simultaneously is still tricky. In this paper, we proposed an energy-efficient spike-train level spiking neural network (SLSSNN) with low computational cost and high accuracy. In the SLSSNN, spatio-temporal conversion blocks (STCBs) are applied to replace the convolutional and ReLU layers to keep the low power features of SNNs and improve accuracy. However, SLSSNN cannot adopt backpropagation algorithms directly due to the non-differentiability nature of spike trains. We proposed a suitable learning rule for SLSSNNs by deducing the equivalent gradient of STCB. We evaluate the proposed SLSSNN on static and neuromorphic datasets, including Fashion-Mnist, Cifar10, Cifar100, TinyImageNet, and DVS-Cifar10. The experiment results show that our proposed SLSSNN outperforms the state-of-the-art accuracy on nearly all datasets, using fewer time steps and being highly energy-efficient.

A Joint Design for Full-duplex OFDM AF Relay System with Precoded Short Guard Interval

In-band full-duplex relay (FDR) has attracted much attention as an effective solution to improve the coverage and spectral efficiency in wireless communication networks. The basic problem for FDR transmission is how to eliminate the inherent self-interference and re-use the residual self-interference (RSI) at the relay to improve the end-to-end performance. Considering the RSI at the FDR, the overall equivalent channel can be modeled as an infinite impulse response (IIR) channel. For this IIR channel, a joint design for precoding, power gain control and equalization of cooperative OFDM relay systems is presented. Compared with the traditional OFDM systems, the length of the guard interval for the proposed design can be distinctly reduced, thereby improving the spectral efficiency. By analyzing the noise sources, this paper evaluates the signal to noise ratio (SNR) of the proposed scheme and presents a power gain control algorithm at the FDR. Compared with the existing schemes, the proposed scheme shows a superior bit error rate (BER) performance.

Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction

We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such repetitive structures in machine learning models remains unresolved. Current methods construct graphs by establishing edges only between nearby nodes, thereby failing to faithfully capture infinite repeating patterns and distant interatomic interactions. In this work, we propose several innovations to overcome these limitations. First, we propose to model physics-principled interatomic potentials directly instead of only using distances as in many existing methods. These potentials include the Coulomb potential, London dispersion potential, and Pauli repulsion potential. Second, we model the complete set of potentials among all atoms, instead of only between nearby atoms as in existing methods. This is enabled by our approximations of infinite potential summations with provable error bounds. We further develop efficient algorithms to compute the approximations. Finally, we propose to incorporate our computations of complete interatomic potentials into message passing neural networks for representation learning. We perform experiments on the JARVIS and Materials Project benchmarks for evaluation. Results show that the use of interatomic potentials and complete interatomic potentials leads to consistent performance improvements with reasonable computational costs. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS/tree/main/OpenMat/PotNet).

Semi-Offline Reinforcement Learning for Optimized Text Generation

In reinforcement learning (RL), there are two major settings for interacting with the environment: online and offline. Online methods explore the environment at significant time cost, and offline methods efficiently obtain reward signals by sacrificing exploration capability. We propose semi-offline RL, a novel paradigm that smoothly transits from offline to online settings, balances exploration capability and training cost, and provides a theoretical foundation for comparing different RL settings. Based on the semi-offline formulation, we present the RL setting that is optimal in terms of optimization cost, asymptotic error, and overfitting error bound. Extensive experiments show that our semi-offline approach is efficient and yields comparable or often better performance compared with state-of-the-art methods.

Prompt Injection attack against LLM-integrated Applications

Large Language Models (LLMs), renowned for their superior proficiency in language comprehension and generation, stimulate a vibrant ecosystem of applications around them. However, their extensive assimilation into various services introduces significant security risks. This study deconstructs the complexities and implications of prompt injection attacks on actual LLM-integrated applications. Initially, we conduct an exploratory analysis on ten commercial applications, highlighting the constraints of current attack strategies in practice. Prompted by these limitations, we subsequently formulate HouYi, a novel black-box prompt injection attack technique, which draws inspiration from traditional web injection attacks. HouYi is compartmentalized into three crucial elements: a seamlessly-incorporated pre-constructed prompt, an injection prompt inducing context partition, and a malicious payload designed to fulfill the attack objectives. Leveraging HouYi, we unveil previously unknown and severe attack outcomes, such as unrestricted arbitrary LLM usage and uncomplicated application prompt theft. We deploy HouYi on 36 actual LLM-integrated applications and discern 31 applications susceptible to prompt injection. 10 vendors have validated our discoveries, including Notion, which has the potential to impact millions of users. Our investigation illuminates both the possible risks of prompt injection attacks and the possible tactics for mitigation.

Towards Better Entity Linking with Multi-View Enhanced Distillation

Dense retrieval is widely used for entity linking to retrieve entities from large-scale knowledge bases. Mainstream techniques are based on a dual-encoder framework, which encodes mentions and entities independently and calculates their relevances via rough interaction metrics, resulting in difficulty in explicitly modeling multiple mention-relevant parts within entities to match divergent mentions. Aiming at learning entity representations that can match divergent mentions, this paper proposes a Multi-View Enhanced Distillation (MVD) framework, which can effectively transfer knowledge of multiple fine-grained and mention-relevant parts within entities from cross-encoders to dual-encoders. Each entity is split into multiple views to avoid irrelevant information being over-squashed into the mention-relevant view. We further design cross-alignment and self-alignment mechanisms for this framework to facilitate fine-grained knowledge distillation from the teacher model to the student model. Meanwhile, we reserve a global-view that embeds the entity as a whole to prevent dispersal of uniform information. Experiments show our method achieves state-of-the-art performance on several entity linking benchmarks.

DeepGate2: Functionality-Aware Circuit Representation Learning

Circuit representation learning aims to obtain neural representations of circuit elements and has emerged as a promising research direction that can be applied to various EDA and logic reasoning tasks. Existing solutions, such as DeepGate, have the potential to embed both circuit structural information and functional behavior. However, their capabilities are limited due to weak supervision or flawed model design, resulting in unsatisfactory performance in downstream tasks. In this paper, we introduce DeepGate2, a novel functionality-aware learning framework that significantly improves upon the original DeepGate solution in terms of both learning effectiveness and efficiency. Our approach involves using pairwise truth table differences between sampled logic gates as training supervision, along with a well-designed and scalable loss function that explicitly considers circuit functionality. Additionally, we consider inherent circuit characteristics and design an efficient one-round graph neural network (GNN), resulting in an order of magnitude faster learning speed than the original DeepGate solution. Experimental results demonstrate significant improvements in two practical downstream tasks: logic synthesis and Boolean satisfiability solving. The code is available at https://github.com/cure-lab/DeepGate2