arXiv subjects

Hao Zhou

Publications and source records attributed to Hao Zhou.

At least 307 records · Page 17Linked to original sources

arXiv2024

Unified Generative Modeling of 3D Molecules via Bayesian Flow Networks

Advanced generative model (e.g., diffusion model) derived from simplified continuity assumptions of data distribution, though showing promising progress, has been difficult to apply directly to geometry generation applications due to the multi-modality and noise-sensitive nature of molecule geometry. This work introduces Geometric Bayesian Flow Networks (GeoBFN), which naturally fits molecule geometry by modeling diverse modalities in the differentiable parameter space of distributions. GeoBFN maintains the SE-(3) invariant density modeling property by incorporating equivariant inter-dependency modeling on parameters of distributions and unifying the probabilistic modeling of different modalities. Through optimized training and sampling techniques, we demonstrate that GeoBFN achieves state-of-the-art performance on multiple 3D molecule generation benchmarks in terms of generation quality (90.87% molecule stability in QM9 and 85.6% atom stability in GEOM-DRUG. GeoBFN can also conduct sampling with any number of steps to reach an optimal trade-off between efficiency and quality (e.g., 20-times speedup without sacrificing performance).

physics.chem-ph↗

arXiv2024

Structure-Based Drug Design via 3D Molecular Generative Pre-training and Sampling

Structure-based drug design aims at generating high affinity ligands with prior knowledge of 3D target structures. Existing methods either use conditional generative model to learn the distribution of 3D ligands given target binding sites, or iteratively modify molecules to optimize a structure-based activity estimator. The former is highly constrained by data quantity and quality, which leaves optimization-based approaches more promising in practical scenario. However, existing optimization-based approaches choose to edit molecules in 2D space, and use molecular docking to estimate the activity using docking predicted 3D target-ligand complexes. The misalignment between the action space and the objective hinders the performance of these models, especially for those employ deep learning for acceleration. In this work, we propose MolEdit3D to combine 3D molecular generation with optimization frameworks. We develop a novel 3D graph editing model to generate molecules using fragments, and pre-train this model on abundant 3D ligands for learning target-independent properties. Then we employ a target-guided self-learning strategy to improve target-related properties using self-sampled molecules. MolEdit3D achieves state-of-the-art performance on majority of the evaluation metrics, and demonstrate strong capability of capturing both target-dependent and -independent properties.

q-bio.BM↗

arXiv2024

PPS-QMIX: Periodically Parameter Sharing for Accelerating Convergence of Multi-Agent Reinforcement Learning

Training for multi-agent reinforcement learning(MARL) is a time-consuming process caused by distribution shift of each agent. One drawback is that strategy of each agent in MARL is independent but actually in cooperation. Thus, a vertical issue in multi-agent reinforcement learning is how to efficiently accelerate training process. To address this problem, current research has leveraged a centralized function(CF) across multiple agents to learn contribution of the team reward for each agent. However, CF based methods introduce joint error from other agents in estimation of value network. In so doing, inspired by federated learning, we propose three simple novel approaches called Average Periodically Parameter Sharing(A-PPS), Reward-Scalability Periodically Parameter Sharing(RS-PPS) and Partial Personalized Periodically Parameter Sharing(PP-PPS) mechanism to accelerate training of MARL. Agents share Q-value network periodically during the training process. Agents which has same identity adapt collected reward as scalability and update partial neural network during period to share different parameters. We apply our approaches in classical MARL method QMIX and evaluate our approaches on various tasks in StarCraft Multi-Agent Challenge(SMAC) environment. Performance of numerical experiments yield enormous enhancement, with an average improvement of 10\%-30\%, and enable to win tasks that QMIX cannot. Our code can be downloaded from https://github.com/ColaZhang22/PPS-QMIX

cs.AI↗

arXiv2024

A Review of Data Mining in Personalized Education: Current Trends and Future Prospects

Personalized education, tailored to individual student needs, leverages educational technology and artificial intelligence (AI) in the digital age to enhance learning effectiveness. The integration of AI in educational platforms provides insights into academic performance, learning preferences, and behaviors, optimizing the personal learning process. Driven by data mining techniques, it not only benefits students but also provides educators and institutions with tools to craft customized learning experiences. To offer a comprehensive review of recent advancements in personalized educational data mining, this paper focuses on four primary scenarios: educational recommendation, cognitive diagnosis, knowledge tracing, and learning analysis. This paper presents a structured taxonomy for each area, compiles commonly used datasets, and identifies future research directions, emphasizing the role of data mining in enhancing personalized education and paving the way for future exploration and innovation.

cs.CY↗

arXiv2024

Large Language Models Are Not Robust Multiple Choice Selectors

Multiple choice questions (MCQs) serve as a common yet important task format in the evaluation of large language models (LLMs). This work shows that modern LLMs are vulnerable to option position changes in MCQs due to their inherent "selection bias", namely, they prefer to select specific option IDs as answers (like "Option A"). Through extensive empirical analyses with 20 LLMs on three benchmarks, we pinpoint that this behavioral bias primarily stems from LLMs' token bias, where the model a priori assigns more probabilistic mass to specific option ID tokens (e.g., A/B/C/D) when predicting answers from the option IDs. To mitigate selection bias, we propose a label-free, inference-time debiasing method, called PriDe, which separates the model's prior bias for option IDs from the overall prediction distribution. PriDe first estimates the prior by permutating option contents on a small number of test samples, and then applies the estimated prior to debias the remaining samples. We demonstrate that it achieves interpretable and transferable debiasing with high computational efficiency. We hope this work can draw broader research attention to the bias and robustness of modern LLMs.

cs.CL↗

arXiv2024

Are We There Yet? Unraveling the State-of-the-Art Smart Contract Fuzzers

Given the growing importance of smart contracts in various applications, ensuring their security and reliability is critical. Fuzzing, an effective vulnerability detection technique, has recently been widely applied to smart contracts. Despite numerous studies, a systematic investigation of smart contract fuzzing techniques remains lacking. In this paper, we fill this gap by: 1) providing a comprehensive review of current research in contract fuzzing, and 2) conducting an in-depth empirical study to evaluate state-of-the-art contract fuzzers' usability. To guarantee a fair evaluation, we employ a carefully-labeled benchmark and introduce a set of pragmatic performance metrics, evaluating fuzzers from five complementary perspectives. Based on our findings, we provide direction for the future research and development of contract fuzzers.

cs.SE↗

arXiv2024

FROSTER: Frozen CLIP Is A Strong Teacher for Open-Vocabulary Action Recognition

In this paper, we introduce FROSTER, an effective framework for open-vocabulary action recognition. The CLIP model has achieved remarkable success in a range of image-based tasks, benefiting from its strong generalization capability stemming from pretaining on massive image-text pairs. However, applying CLIP directly to the open-vocabulary action recognition task is challenging due to the absence of temporal information in CLIP's pretraining. Further, fine-tuning CLIP on action recognition datasets may lead to overfitting and hinder its generalizability, resulting in unsatisfactory results when dealing with unseen actions. To address these issues, FROSTER employs a residual feature distillation approach to ensure that CLIP retains its generalization capability while effectively adapting to the action recognition task. Specifically, the residual feature distillation treats the frozen CLIP model as a teacher to maintain the generalizability exhibited by the original CLIP and supervises the feature learning for the extraction of video-specific features to bridge the gap between images and videos. Meanwhile, it uses a residual sub-network for feature distillation to reach a balance between the two distinct objectives of learning generalizable and video-specific features. We extensively evaluate FROSTER on open-vocabulary action recognition benchmarks under both base-to-novel and cross-dataset settings. FROSTER consistently achieves state-of-the-art performance on all datasets across the board. Project page: https://visual-ai.github.io/froster.

cs.CV↗

arXiv2024

Revisiting the Markov Property for Machine Translation

In this paper, we re-examine the Markov property in the context of neural machine translation. We design a Markov Autoregressive Transformer~(MAT) and undertake a comprehensive assessment of its performance across four WMT benchmarks. Our findings indicate that MAT with an order larger than 4 can generate translations with quality on par with that of conventional autoregressive transformers. In addition, counter-intuitively, we also find that the advantages of utilizing a higher-order MAT do not specifically contribute to the translation of longer sentences.

cs.CL↗

arXiv2024

Multi-fidelity physics constrained neural networks for dynamical systems

Physics-constrained neural networks are commonly employed to enhance prediction robustness compared to purely data-driven models, achieved through the inclusion of physical constraint losses during the model training process. However, one of the major challenges of physics-constrained neural networks consists of the training complexity especially for high-dimensional systems. In fact, conventional physics-constrained models rely on singular-fidelity data necessitating the assessment of physical constraints within high-dimensional fields, which introduces computational difficulties. Furthermore, due to the fixed input size of the neural networks, employing multi-fidelity training data can also be cumbersome. In this paper, we propose the Multi-Scale Physics-Constrained Neural Network (MSPCNN), which offers a novel methodology for incorporating data with different levels of fidelity into a unified latent space through a customised multi-fidelity autoencoder. Additionally, multiple decoders are concurrently trained to map latent representations of inputs into various fidelity physical spaces. As a result, during the training of predictive models, physical constraints can be evaluated within low-fidelity spaces, yielding a trade-off between training efficiency and accuracy. In addition, unlike conventional methods, MSPCNN also manages to employ multi-fidelity data to train the predictive model. We assess the performance of MSPCNN in two fluid dynamics problems, namely a two-dimensional Burgers' system and a shallow water system. Numerical results clearly demonstrate the enhancement of prediction accuracy and noise robustness when introducing physical constraints in low-fidelity fields. On the other hand, as expected, the training complexity can be significantly reduced by computing physical constraint loss in the low-fidelity field rather than the high-fidelity one.

cs.LG↗

arXiv2024

The Activity of Black Hole Imprints on the Internal Plateau and the Subsequent Sharp Decay

A stellar-mass black hole (BH) or a millisecond magnetar is believed to be born as the central engine of Gamma-ray bursts (GRBs). The presence of plateaus in the X-ray extended emission or afterglow of GRBs is widely accepted as an indicator of magnetar central engine, particularly those with a sharp decay (faster than $t^{-3}$), so-called internal plateau. However, an alternative model, by taking the evolution of the magnetic flux at the BH horizon into account, suggests that an internal plateau can also arise from a Blandford-Znajek (BZ) mechanism powered jet (hereafter referred to as the BZ jet). In this study, we propose that a precessional BZ jet would manifest a Quasi-Periodic Oscillation (QPO) signature on the internal plateau and the subsequent sharp decay. Such lightcurves cannot be readily explained by the activity of a short-lived, supermassive magnetar, thus favoring a Kerr BH as the central engine. The X-ray afterglow of GRB 050904, comprising nine flares, is characterized by a QPO-modulated plateau and sharp decay, which can be well reproduced by a precessional BZ jet model. Therefore, one potential clue for distinguishing between these two engines lies in whether QPO signature throughout the entire plateau and the subsequent sharp decay, as the magnetar scenario suggests a collapse at the end of the plateau.

astro-ph.HE↗

arXiv2024

Black holes as the source of dark energy: a stringent test with high-redshift JWST AGNs

Studies have proposed that there is evidence for cosmological coupling of black holes (BHs) with an index of $k\approx 3$; hence, BHs serve as the astrophysical source of dark energy. However, the data sample is limited for the redshifts of $\leq 2.5$. In recent years, the James Webb Space Telescope (JWST) has detected many high-redshift active galactic nuclei (AGNs) and quasars. Among the JWST NIRSpec-/NIRCam-resolved AGNs, three are determined to be in early-type host galaxies with a redshift of $z\sim 4.5--7$. However, their $M_{\star}$ and $M_{\rm BH}$ are in tension with the predicted cosmological coupling of black holes with $k = 3$ at a confidence level of $\sim 2σ$, which challenges the hypothesis that BHs serve as the origin of dark energy. Future work on high-redshift AGNs using the JWST will further assess such a hypothesis by identifying more early-type host galaxies in the higher mass range.

astro-ph.CO↗

arXiv2024

Multi-Energy Blended CBCT Spectral Imaging Using a Spectral Modulator with Flying Focal Spot (SMFFS)

Conventional cone-beam CT (CBCT) can be easily compromised by scatter and beam hardening artifacts, and the entanglement of scatter and spectral effects introduces additional complexity. In this work, we present the first attempt to develop a stationary spectral modulator with flying focal spot (SMFFS) technology as a promising, low-cost approach to accurately solving the X-ray scattering problem and physically enabling spectral imaging in a unified framework. To deal with the intertwined scatter-spectral challenge, we propose a novel scatter-decoupled material decomposition (SDMD) method for SMFFS based on a hypothesis of scatter similarity. Monte Carlo simulations of a pure-water cylinder phantom with different focal spot deflections show that focal spot deflections within a range of ~2 mm share quite similar scatter distributions overall. Numerical simulations using a clinical abdominal CT dataset demonstrate that SMFFS with SDMD method can achieve better material decomposition and CT number accuracy with less artifacts. Physics experiments on a tabletop CBCT system using a Gammex multi-energy CT phantom an anthropomorphic chest phantom, are carried out to demonstrate the feasibility of CBCT spectral imaging with SMFFS. For the chest phantom, the root mean square error (RMSE) in selected regions of interest (ROIs) of virtual monochromatic image (VMI) at 70 keV is 11.8 HU for SMFFS CB scan, and 14.5 and 437.6 HU for sequential 80/140 kVp (DKV) CB scan with and without scatter correction, respectively. Also, the non-uniformity among selected regions is 14.1 HU for SMFFS CB scan, and 59.4 and 184.0 HU for the DKV CB scan with and without a traditional scatter correction method, respectively. Our preliminary results show that SMFFS can enable spectral imaging with simultaneous scatter correction for CBCT and effectively improve its quantitative imaging performance.

physics.med-ph↗

arXiv2024

Fast KV-Switching and Dual-Layer Flat-Panel Detector Enabled Cone-Beam CT Joint Spectral Imaging

Purpose: Fast kV-switching (FKS) and dual-layer flat-panel detector (DL-FPD) technologies have been actively studied as promising dual-energy solutions for FPD-based cone-beam computed tomography (CBCT). However, CBCT spectral imaging is known to face challenges in obtaining accurate and robust material discrimination performance due to the limited energy separation. To further improve CBCT spectral imaging capability, this work aims to promote a source-detector joint spectral imaging solution which takes advantages of both FKS and DL-FPD, and to conduct a feasibility study on the first tabletop CBCT system with the joint spectral imaging capability developed. Methods: In this work, the first FKS and DL-FPD jointly enabled multi-energy tabletop CBCT system has been developed in our laboratory. To evaluate its spectral imaging performance, a set of physics experiments are conducted, where the multi-energy and head phantoms are scanned using the 80/105/130kVp switching pairs and projection data are collected using a prototype DL-FPD. To compensate for the slightly angular mismatch between the low- and high-energy projections in FKS, a dual-domain projection completion scheme is implemented. Afterwards material decomposition is carried out by using the maximum-likelihood method, followed by reconstruction of basis material and virtual monochromatic images. Results: The physics experiments confirmed the feasibility and superiority of the joint spectral imaging, whose CNR of the multi-energy phantom were boosted by an average improvement of 21.9%, 20.4% for water and 32.8%, 62.8% for iodine when compared with that of the FKS and DL-FPD in fan-beam and cone-beam experiments, respectively. Conclusions: A feasibility study of the joint spectral imaging for CBCT by utilizing both the FKS and DL-FPD was conducted, with the first tabletop CBCT system having such a capability being developed.

physics.med-ph↗

arXiv2023

Label Words are Anchors: An Information Flow Perspective for Understanding In-Context Learning

In-context learning (ICL) emerges as a promising capability of large language models (LLMs) by providing them with demonstration examples to perform diverse tasks. However, the underlying mechanism of how LLMs learn from the provided context remains under-explored. In this paper, we investigate the working mechanism of ICL through an information flow lens. Our findings reveal that label words in the demonstration examples function as anchors: (1) semantic information aggregates into label word representations during the shallow computation layers' processing; (2) the consolidated information in label words serves as a reference for LLMs' final predictions. Based on these insights, we introduce an anchor re-weighting method to improve ICL performance, a demonstration compression technique to expedite inference, and an analysis framework for diagnosing ICL errors in GPT2-XL. The promising applications of our findings again validate the uncovered ICL working mechanism and pave the way for future studies.

cs.CL↗

arXiv2023

Equivariant Flow Matching with Hybrid Probability Transport

The generation of 3D molecules requires simultaneously deciding the categorical features~(atom types) and continuous features~(atom coordinates). Deep generative models, especially Diffusion Models (DMs), have demonstrated effectiveness in generating feature-rich geometries. However, existing DMs typically suffer from unstable probability dynamics with inefficient sampling speed. In this paper, we introduce geometric flow matching, which enjoys the advantages of both equivariant modeling and stabilized probability dynamics. More specifically, we propose a hybrid probability path where the coordinates probability path is regularized by an equivariant optimal transport, and the information between different modalities is aligned. Experimentally, the proposed method could consistently achieve better performance on multiple molecule generation benchmarks with 4.75$\times$ speed up of sampling on average.

cs.LG↗

arXiv2023

Non-Autoregressive Document-Level Machine Translation

Non-autoregressive translation (NAT) models achieve comparable performance and superior speed compared to auto-regressive translation (AT) models in the context of sentence-level machine translation (MT). However, their abilities are unexplored in document-level MT, hindering their usage in real scenarios. In this paper, we conduct a comprehensive examination of typical NAT models in the context of document-level MT and further propose a simple but effective design of sentence alignment between source and target. Experiments show that NAT models achieve high acceleration on documents, and sentence alignment significantly enhances their performance. However, current NAT models still have a significant performance gap compared to their AT counterparts. Further investigation reveals that NAT models suffer more from the multi-modality and misalignment issues in the context of document-level MT, and current NAT models struggle with exploiting document context and handling discourse phenomena. We delve into these challenges and provide our code at \url{https://github.com/baoguangsheng/nat-on-doc}.

cs.CL↗

arXiv2023

Diffusion Glancing Transformer for Parallel Sequence to Sequence Learning

Previously, non-autoregressive models were widely perceived as being superior in generation efficiency but inferior in generation quality due to the difficulties of modeling multiple target modalities. To enhance the multi-modality modeling ability, we propose the diffusion glancing transformer, which employs a modality diffusion process and residual glancing sampling. The modality diffusion process is a discrete process that interpolates the multi-modal distribution along the decoding steps, and the residual glancing sampling approach guides the model to continuously learn the remaining modalities across the layers. Experimental results on various machine translation and text generation benchmarks demonstrate that DIFFGLAT achieves better generation accuracy while maintaining fast decoding speed compared with both autoregressive and non-autoregressive models.

cs.CL↗

arXiv2023

A Survey on Model-based, Heuristic, and Machine Learning Optimization Approaches in RIS-aided Wireless Networks

Reconfigurable intelligent surfaces (RISs) have received considerable attention as a key enabler for envisioned 6G networks, for the purpose of improving the network capacity, coverage, efficiency, and security with low energy consumption and low hardware cost. However, integrating RISs into the existing infrastructure greatly increases the network management complexity, especially for controlling a significant number of RIS elements. To unleash the full potential of RISs, efficient optimization approaches are of great importance. This work provides a comprehensive survey on optimization techniques for RIS-aided wireless communications, including model-based, heuristic, and machine learning (ML) algorithms. In particular, we first summarize the problem formulations in the literature with diverse objectives and constraints, e.g., sum-rate maximization, power minimization, and imperfect channel state information constraints. Then, we introduce model-based algorithms that have been used in the literature, such as alternating optimization, the majorization-minimization method, and successive convex approximation. Next, heuristic optimization is discussed, which applies heuristic rules for obtaining low-complexity solutions. Moreover, we present state-of-the-art ML algorithms and applications towards RISs, i.e., supervised and unsupervised learning, reinforcement learning, federated learning, graph learning, transfer learning, and hierarchical learning-based approaches. Model-based, heuristic, and ML approaches are compared in terms of stability, robustness, optimality and so on, providing a systematic understanding of these techniques. Finally, we highlight RIS-aided applications towards 6G networks and identify future challenges.

eess.SP↗