arXiv subjects

Jiawei Peng

Publications and source records attributed to Jiawei Peng.

31 records · Page 2Linked to original sources

arXiv2024

Ultrafast Excited-State Energy Transfer in Phenylene Ethynylene Dendrimer: Quantum Dynamics with Tensor Network Method

Photo-induced excited-state energy transfer (EET) processes play an important role in the solar energy conversions. The phenylene ethynylene (PE) dendrimers display great potential in improving the efficiency of solar cells, because of their excellent photo-harvesting and exciton-transport properties. In this work, we investigated the intramolecular EET dynamics in a dendrimer composed of two linear PE units (2-ring and 3-ring) using the full quantum dynamics based on the tensor network method. We first constructed a diabatic model Hamiltonian based on the electronic structure calculations. Using this diabatic vibronic coupling model, we tried to obtain the main features of the EET dynamics in terms of the several diabatic models with different numbers of vibrational modes (from 4 modes to 129 modes) and to explore the corresponding vibronic coupling interactions. The results show that the EET in the current PE dendrimer is an ultrafast process. Four modes with A' symmetry play dominant roles in the dynamics, other 86 modes with A' symmetry can damp the electronic coherence, and the modes of A" symmetry do not show the significant influence on the EET process. Overall, the first-order intrastate vibronic coupling terms show the dominant roles in the EET dynamics, while the second-order intrastate vibronic coupling terms give the visible impact here by damping the electronic coherence and slowing down the overall EET process. This work provides a valuable understanding of the physical insight in the EET dynamics of PE dendrimers.

physics.chem-ph↗

arXiv2023

Transforming Visual Scene Graphs to Image Captions

We propose to Transform Scene Graphs (TSG) into more descriptive captions. In TSG, we apply multi-head attention (MHA) to design the Graph Neural Network (GNN) for embedding scene graphs. After embedding, different graph embeddings contain diverse specific knowledge for generating the words with different part-of-speech, e.g., object/attribute embedding is good for generating nouns/adjectives. Motivated by this, we design a Mixture-of-Expert (MOE)-based decoder, where each expert is built on MHA, for discriminating the graph embeddings to generate different kinds of words. Since both the encoder and decoder are built based on the MHA, as a result, we construct a homogeneous encoder-decoder unlike the previous heterogeneous ones which usually apply Fully-Connected-based GNN and LSTM-based decoder. The homogeneous architecture enables us to unify the training configuration of the whole model instead of specifying different training strategies for diverse sub-networks as in the heterogeneous pipeline, which releases the training difficulty. Extensive experiments on the MS-COCO captioning benchmark validate the effectiveness of our TSG. The code is in: https://github.com/GaryJiajia/TSG.

cs.CV↗

arXiv2023

How to Configure Good In-Context Sequence for Visual Question Answering

Inspired by the success of Large Language Models in dealing with new tasks via In-Context Learning (ICL) in NLP, researchers have also developed Large Vision-Language Models (LVLMs) with ICL capabilities. However, when implementing ICL using these LVLMs, researchers usually resort to the simplest way like random sampling to configure the in-context sequence, thus leading to sub-optimal results. To enhance the ICL performance, in this study, we use Visual Question Answering (VQA) as case study to explore diverse in-context configurations to find the powerful ones. Additionally, through observing the changes of the LVLM outputs by altering the in-context sequence, we gain insights into the inner properties of LVLMs, improving our understanding of them. Specifically, to explore in-context configurations, we design diverse retrieval methods and employ different strategies to manipulate the retrieved demonstrations. Through exhaustive experiments on three VQA datasets: VQAv2, VizWiz, and OK-VQA, we uncover three important inner properties of the applied LVLM and demonstrate which strategies can consistently improve the ICL VQA performance. Our code is provided in: https://github.com/GaryJiajia/OFv2_ICL_VQA.

cs.CV↗

arXiv2023

Learning Part Segmentation from Synthetic Animals

Semantic part segmentation provides an intricate and interpretable understanding of an object, thereby benefiting numerous downstream tasks. However, the need for exhaustive annotations impedes its usage across diverse object types. This paper focuses on learning part segmentation from synthetic animals, leveraging the Skinned Multi-Animal Linear (SMAL) models to scale up existing synthetic data generated by computer-aided design (CAD) animal models. Compared to CAD models, SMAL models generate data with a wider range of poses observed in real-world scenarios. As a result, our first contribution is to construct a synthetic animal dataset of tigers and horses with more pose diversity, termed Synthetic Animal Parts (SAP). We then benchmark Syn-to-Real animal part segmentation from SAP to PartImageNet, namely SynRealPart, with existing semantic segmentation domain adaptation methods and further improve them as our second contribution. Concretely, we examine three Syn-to-Real adaptation methods but observe relative performance drop due to the innate difference between the two tasks. To address this, we propose a simple yet effective method called Class-Balanced Fourier Data Mixing (CB-FDM). Fourier Data Mixing aligns the spectral amplitudes of synthetic images with real images, thereby making the mixed images have more similar frequency content to real images. We further use Class-Balanced Pseudo-Label Re-Weighting to alleviate the imbalanced class distribution. We demonstrate the efficacy of CB-FDM on SynRealPart over previous methods with significant performance improvements. Remarkably, our third contribution is to reveal that the learned parts from synthetic tiger and horse are transferable across all quadrupeds in PartImageNet, further underscoring the utility and potential applications of animal part segmentation.

cs.CV↗

arXiv2023

Studies of Nonadiabatic Dynamics in the Singlet Fission Processes of Pentacene Dimer via Tensor Train Decomposition Method

Singlet fission (SF) is a very significant photophysical phenomenon and possesses potential applications. In this work, we try to give the rather detailed theoretical investigation of the SF process in the stacked polyacene dimer by combining the high-level quantum chemistry calculations, and the quantum dynamics simulations based on the tensor train decomposition method. Starting from the construction of the linear vibronic coupling model, we explore the pure electronic dynamics and the vibronic dynamics in the SF processes. The role of vibrational modes in nonadiabatic dynamics is addressed. The results show that the super-exchange mechanism mediated by the charge-transfer state is found in both pure electronic dynamics and the nonadiabatic dynamics. Particularly, the vibrational modes with the frequency resonance with the adiabatic energy gap play very import roles in the SF dynamics. This work not only provides a deep and detailed understanding of the SF process, but also verifies the efficiency of the tensor train decomposition method that can serve as the reference dynamics method to explore the dynamics behaviors of complex systems.

physics.chem-ph↗

arXiv2023

Enhancing Language Representation with Constructional Information for Natural Language Understanding

Natural language understanding (NLU) is an essential branch of natural language processing, which relies on representations generated by pre-trained language models (PLMs). However, PLMs primarily focus on acquiring lexico-semantic information, while they may be unable to adequately handle the meaning of constructions. To address this issue, we introduce construction grammar (CxG), which highlights the pairings of form and meaning, to enrich language representation. We adopt usage-based construction grammar as the basis of our work, which is highly compatible with statistical models such as PLMs. Then a HyCxG framework is proposed to enhance language representation through a three-stage solution. First, all constructions are extracted from sentences via a slot-constraints approach. As constructions can overlap with each other, bringing redundancy and imbalance, we formulate the conditional max coverage problem for selecting the discriminative constructions. Finally, we propose a relational hypergraph attention network to acquire representation from constructional information by capturing high-order word interactions among constructions. Extensive experiments demonstrate the superiority of the proposed model on a variety of NLU tasks.

cs.CL↗

arXiv2022

FCGEC: Fine-Grained Corpus for Chinese Grammatical Error Correction

Grammatical Error Correction (GEC) has been broadly applied in automatic correction and proofreading system recently. However, it is still immature in Chinese GEC due to limited high-quality data from native speakers in terms of category and scale. In this paper, we present FCGEC, a fine-grained corpus to detect, identify and correct the grammatical errors. FCGEC is a human-annotated corpus with multiple references, consisting of 41,340 sentences collected mainly from multi-choice questions in public school Chinese examinations. Furthermore, we propose a Switch-Tagger-Generator (STG) baseline model to correct the grammatical errors in low-resource settings. Compared to other GEC benchmark models, experimental results illustrate that STG outperforms them on our FCGEC. However, there exists a significant gap between benchmark models and humans that encourages future models to bridge it.

cs.CL↗

arXiv2022

Realization of the Trajectory Propagation in the MM-SQC Dynamics by Using Machine Learning

The supervised machine learning (ML) approach is applied to realize the trajectory-based nonadiabatic dynamics within the framework of the symmetrical quasi-classical dynamics method based on the Meyer-Miller mapping Hamiltonian (MM-SQC). After the construction of the long short-term memory recurrent neural network (LSTM-RNN) model, it is used to perform the entire trajectory evolutions from initial sampling conditions. The proposed idea is proven to be reliable and accurate in the simulations of the dynamics of several site-exciton electron-phonon coupling models, which cover two-site and three-site systems with biased and unbiased energy levels, as well as include a few or many phonon modes. The LSTM-RNN approach also shows the powerful ability to obtain the accurate and stable results for the long-time evolutions. It indicates that the LSTM-RNN model perfectly captures of dynamical correction information in the trajectory evolution in the MM-SQC dynamics. Our work provides the possibility to employ the ML methods in the simulation of the trajectory-based nonadiabatic dynamic of complex systems with a large number of degrees of freedoms.

quant-ph↗

arXiv2022

Automatic Evolution of Machine-Learning based Quantum Dynamics with Uncertainty Analysis

The machine learning approaches are applied in the dynamical simulation of open quantum systems. The long short-term memory recurrent neural network (LSTM-RNN) models are used to simulate the long-time quantum dynamics, which are built based on the key information of the short-time evolution. We employ various hyperparameter optimization methods, including the simulated annealing, Bayesian optimization with tree-structured parzen estimator and random search, to achieve the automatic construction and adjustment of the LSTM-RNN models. The implementation details of three hyperparameter optimization methods are examined, and among them the simulated annealing approach is strongly recommended due to its excellent performance. The uncertainties of the machine learning models are comprehensively analyzed by the combination of bootstrap sampling and Monte-Carlo dropout approaches, which give the prediction confidence of the LSTM-RNN models in the simulation of the open quantum dynamics. This work builds an effective machine learning approach to simulate the dynamics evolution of open quantum systems. In addition, the current study provides an efficient protocol to build the optimal neural networks and to estimate the trustiness of the machine learning models.

quant-ph↗

arXiv2022

Learn from Structural Scope: Improving Aspect-Level Sentiment Analysis with Hybrid Graph Convolutional Networks

Aspect-level sentiment analysis aims to determine the sentiment polarity towards a specific target in a sentence. The main challenge of this task is to effectively model the relation between targets and sentiments so as to filter out noisy opinion words from irrelevant targets. Most recent efforts capture relations through target-sentiment pairs or opinion spans from a word-level or phrase-level perspective. Based on the observation that targets and sentiments essentially establish relations following the grammatical hierarchy of phrase-clause-sentence structure, it is hopeful to exploit comprehensive syntactic information for better guiding the learning process. Therefore, we introduce the concept of Scope, which outlines a structural text region related to a specific target. To jointly learn structural Scope and predict the sentiment polarity, we propose a hybrid graph convolutional network (HGCN) to synthesize information from constituency tree and dependency tree, exploring the potential of linking two syntax parsing methods to enrich the representation. Experimental results on four public datasets illustrate that our HGCN model outperforms current state-of-the-art baselines.

cs.CL↗

arXiv2021

An automatic approach to explore multi-reaction mechanism for medium-sized bimolecular reactions via collision dynamics simulations and transition state searches

We develop a broadly-applicable computational method for the automatic exploration of the bimolecular multi-reaction mechanism. The current methodology mainly involves the high-energy Born-Oppenheimer molecular dynamics (BOMD) simulation and the successive reaction pathway construction. Several computational tricks are introduced, which include the selection of the reactive regions based on the electronic-structure calculations and the employment of the virtual collision-dynamics simulations with monitoring atomic distance before BOMD. These prescreening steps largely reduce the number of trajectories in the BOMD simulations and significantly save computational cost. The hidden Markov model combined with modified atomic connectivity matrix is taken for the detection of reaction events in each BOMD trajectory. Starting from several geometries close to reaction events, the further intermediate optimization and transition-state searches are conducted. The proposed method allows us to build the complicated multi-reaction mechanism of medium-sized bimolecular systems automatically. Here we examine the feasibility and efficiency of the current method by its performance in searching the mechanisms of two prototype reactions in environmental science, which are the penicillin G anion + H2O and the penicillin G anion + OH radical reactions. The result indicates that the proposed theoretical method is a powerful protocol for the automatic searching of the bimolecular reaction mechanisms for medium-sized compounds.

physics.chem-ph↗

arXiv2021

Simulation of Open Quantum Dynamics with Bootstrap-Based Long Short-Term Memory Recurrent Neural Network

The recurrent neural network with the long short-term memory cell (LSTM-NN) is employed to simulate the long-time dynamics of open quantum system. The bootstrap method is applied in the LSTM-NN construction and prediction, which provides a Monte-Carlo estimation of forecasting confidence interval. Within this approach, a large number of LSTM-NNs are constructed by resampling time-series sequences that were obtained from the early-stage quantum evolution given by numerically-exact multilayer multiconfigurational time-dependent Hartree method. The built LSTM-NN ensemble is used for the reliable propagation of the long-time quantum dynamics and the simulated result is highly consistent with the exact evolution. The forecasting uncertainty that partially reflects the reliability of the LSTM-NN prediction is also given. This demonstrates the bootstrap-based LSTM-NN approach is a practical and powerful tool to propagate the long-time quantum dynamics of open systems with high accuracy and low computational cost.

physics.chem-ph↗

arXiv2019

Performance of trajectory surface hopping method in the treatment of ultrafast intersystem crossing dynamics

We carried out extensive studies to examine the performance of the fewest-switches surface hopping method in the description of the ultrafast intersystem crossing dynamic of various singlet-triplet (S-T) models by comparison with the results of the exact full quantum dynamics. Different implementation details and some derivative approaches were examined. As expected, it is better to perform the trajectory surface hopping calculations in the spin-adiabatic representation or by the local diabatization approach, instead of in the spin-diabatic representation. The surface hopping method provides reasonable results for the short-time dynamics in the S-T model with weak spin-orbital coupling (diabatic coupling), although it does not perform well in the models with strong spin-orbital coupling (diabatic coupling). When the system accesses the S-T potential energy crossing with rather high kinetic energy, the trajectory surface hopping method tends to produce the good description of the nonadiabatic intersystem crossing dynamics. The impact of the decoherence correction on the performance of the trajectory surface hopping is system dependent. It improves the result accuracy in many cases, while its influence may also be minor for other cases.

physics.chem-ph↗