Linear Scaling Calculations of Excitation Energies with Active-Space Particle-Particle Random Phase Approximation

We developed an efficient active-space particle-particle random phase approximation (ppRPA) approach to calculate accurate charge-neutral excitation energies of molecular systems. The active-space ppRPA approach constrains both indexes in particle and hole pairs in the ppRPA matrix, which only selects frontier orbitals with dominant contributions to low-lying excitation energies. It employs the truncation in both orbital indexes in the particle-particle and the hole-hole spaces. The resulting matrix, the eigenvalues of which are excitation energies, has a dimension that is independent of the size of the systems. The computational effort for the excitation energy calculation, therefore, scales linearly with system size and is negligible compared with the ground-state calculation of the (N-2)-electron system, where N is the electron number of the molecule. With the active space consisting of 30 occupied and 30 virtual orbitals, the active-space ppRPA approach predicts excitation energies of valence, charge-transfer, Rydberg, double and diradical excitations with the mean absolute errors (MAEs) smaller than 0.03 eV compared with the full-space ppRPA results. As a side product, we also applied the active-space ppRPA approach in the renormalized singles (RS) T-matrix approach. Combining the non-interacting pair approximation that approximates the contribution to the self-energy outside the active space, the active-space $G_{\text{RS}}T_{\text{RS}}$@PBE approach predicts accurate absolute and relative core-level binding energies with the MAE around 1.58 eV and 0.3 eV, respectively. The developed linear scaling calculation of excitation energies is promising for applications to large and complex systems

Improving Question Generation with Multi-level Content Planning

This paper addresses the problem of generating questions from a given context and an answer, specifically focusing on questions that require multi-hop reasoning across an extended context. Previous studies have suggested that key phrase selection is essential for question generation (QG), yet it is still challenging to connect such disjointed phrases into meaningful questions, particularly for long context. To mitigate this issue, we propose MultiFactor, a novel QG framework based on multi-level content planning. Specifically, MultiFactor includes two components: FA-model, which simultaneously selects key phrases and generates full answers, and Q-model which takes the generated full answer as an additional input to generate questions. Here, full answer generation is introduced to connect the short answer with the selected key phrases, thus forming an answer-aware summary to facilitate QG. Both FA-model and Q-model are formalized as simple-yet-effective Phrase-Enhanced Transformers, our joint model for phrase selection and text generation. Experimental results show that our method outperforms strong baselines on two popular QG datasets. Our code is available at https://github.com/zeaver/MultiFactor.Comment: Camera-ready. Accepted by EMNLP 2023 Finding

Diversify Question Generation with Retrieval-Augmented Style Transfer

Given a textual passage and an answer, humans are able to ask questions with various expressions, but this ability is still challenging for most question generation (QG) systems. Existing solutions mainly focus on the internal knowledge within the given passage or the semantic word space for diverse content planning. These methods, however, have not considered the potential of external knowledge for expression diversity. To bridge this gap, we propose RAST, a framework for Retrieval-Augmented Style Transfer, where the objective is to utilize the style of diverse templates for question generation. For training RAST, we develop a novel Reinforcement Learning (RL) based approach that maximizes a weighted combination of diversity reward and consistency reward. Here, the consistency reward is computed by a Question-Answering (QA) model, whereas the diversity reward measures how much the final output mimics the retrieved template. Experimental results show that our method outperforms previous diversity-driven baselines on diversity while being comparable in terms of consistency scores. Our code is available at https://github.com/gouqi666/RAST.Comment: EMNLP2023 camera-read

Local Geometric Distortions Resilient Watermarking Scheme Based on Symmetry

As an efficient watermark attack method, geometric distortions destroy the synchronization between watermark encoder and decoder. And the local geometric distortion is a famous challenge in the watermark field. Although a lot of geometric distortions resilient watermarking schemes have been proposed, few of them perform well against local geometric distortion like random bending attack (RBA). To address this problem, this paper proposes a novel watermark synchronization process and the corresponding watermarking scheme. In our scheme, the watermark bits are represented by random patterns. The message is encoded to get a watermark unit, and the watermark unit is flipped to generate a symmetrical watermark. Then the symmetrical watermark is embedded into the spatial domain of the host image in an additive way. In watermark extraction, we first get the theoretically mean-square error minimized estimation of the watermark. Then the auto-convolution function is applied to this estimation to detect the symmetry and get a watermark units map. According to this map, the watermark can be accurately synchronized, and then the extraction can be done. Experimental results demonstrate the excellent robustness of the proposed watermarking scheme to local geometric distortions, global geometric distortions, common image processing operations, and some kinds of combined attacks

DeAR: A Deep-learning-based Audio Re-recording Resilient Watermarking

Audio watermarking is widely used for leaking source tracing. The robustness of the watermark determines the traceability of the algorithm. With the development of digital technology, audio re-recording (AR) has become an efficient and covert means to steal secrets. AR process could drastically destroy the watermark signal while preserving the original information. This puts forward a new requirement for audio watermarking at this stage, that is, to be robust to AR distortions. Unfortunately, none of the existing algorithms can effectively resist AR attacks due to the complexity of the AR process. To address this limitation, this paper proposes DeAR, a deep-learning-based audio re-recording resistant watermarking. Inspired by DNN-based image watermarking, we pioneer a deep learning framework for audio carriers, based on which the watermark signal can be effectively embedded and extracted. Meanwhile, in order to resist the AR attack, we delicately analyze the distortions that occurred in the AR process and design the corresponding distortion layer to cooperate with the proposed watermarking framework. Extensive experiments show that the proposed algorithm can resist not only common electronic channel distortions but also AR distortions. Under the premise of high-quality embedding (SNR=25.86dB), in the case of a common re-recording distance (20cm), the algorithm can effectively achieve an average bit recovery accuracy of 98.55%.Comment: Accepted by AAAI202

Hydrogels enable negative pressure in water for efficient heat utilization and transfer

Metastable water in negative pressure can provide giant passive driving pressure up to several megapascals for efficient evaporation-driven flow, however, the practical applications with negative pressure are rare due to the challenges of generating and maintaining large negative pressure. In this work, we report a novel structure with thin hydrogel films as evaporation surfaces and robust porous substrates as the supports, and obtain a high negative pressure of -1.61 MPa through water evaporation. Molecular dynamics simulations elucidate the essential role of strong interaction between water molecules and polymer chains in generating the negative pressure. With such a large negative pressure, we demonstrate a streaming potential generator that spontaneously converts environmental energy into electricity and outputs a voltage of 1.06 V. Moreover, we propose a "negative pressure heat pipe" for the first time, which achieves a high heat transfer density of 11.2 kW cm-2 with a flow length of 1 m, showing the potential of negative pressure in efficient heat utilization and transfer.Comment: 43 pages, 18 figure

Physics-Informed Optical Kernel Regression Using Complex-valued Neural Fields

Lithography is fundamental to integrated circuit fabrication, necessitating large computation overhead. The advancement of machine learning (ML)-based lithography models alleviates the trade-offs between manufacturing process expense and capability. However, all previous methods regard the lithography system as an image-to-image black box mapping, utilizing network parameters to learn by rote mappings from massive mask-to-aerial or mask-to-resist image pairs, resulting in poor generalization capability. In this paper, we propose a new ML-based paradigm disassembling the rigorous lithographic model into non-parametric mask operations and learned optical kernels containing determinant source, pupil, and lithography information. By optimizing complex-valued neural fields to perform optical kernel regression from coordinates, our method can accurately restore lithography system using a small-scale training dataset with fewer parameters, demonstrating superior generalization capability as well. Experiments show that our framework can use 31% of parameters while achieving 69$\times$ smaller mean squared error with 1.3$\times$ higher throughput than the state-of-the-art.Comment: Accepted by DAC2

Examination on the wear process of polyformaldehyde gears under dry and lubricated conditions

This study presents the results of detailed wear process examination on polyformaldehyde gears under both dry and lubricated conditions. A multi-purpose durability test rig was employed to study the wear performance of polyformaldehyde gear pairs. The wear behaviors of polyformaldehyde gears under dry and oil-lubricated operating conditions were characterized via measurements of gear tooth surface micro-topography and tooth profile deviation. Under the dry running condition, a hump and a gully appear on the tooth surface in the pitch line area of the driving gear and the driven wheel, respectively. The largest amount of wear was observed around the tooth root of the driving gear. However, the gear tooth wear pattern with lubrication is different from that under the dry running condition