arXiv subjects

Ziqi Chen

Publications and source records attributed to Ziqi Chen.

51 records · Page 3Linked to original sources

arXiv2024

Effect of the ${\rm^{15}N(p,α)^{12}C}$ reaction on the kinetic energy release of water molecule fragmentation

In this work, we investigated the effect of ${\rm^{15}N(p,α)^{12}C}$ reaction produced by the collision between proton and ammonia monohydrate on the kinetic energy release (KER) of water molecule fragmentation. After the occurrence of the nuclear reaction, it was found that the charge states $q$ and the flight speeds $v$ are the main factors affecting the KER of water molecule fragmentation. With the value of $q/v$ increases, the KER distribution gets wider and the peak position changes more pronounced. The energy gained by each fragment is related to the mass of the fragment and the distance of the fragment from the nuclear reaction. In this study, the fragments with smaller masses and the distances far away from the nuclear reaction get higher energies. The fragments of water molecules getting higher energy may induce other factors affecting the radiotherapy effect, which needs more detailed investigations in the future.

physics.chem-ph↗

arXiv2023

Modeling Sequences as Star Graphs to Address Over-smoothing in Self-attentive Sequential Recommendation

Self-attention (SA) mechanisms have been widely used in developing sequential recommendation (SR) methods, and demonstrated state-of-the-art performance. However, in this paper, we show that self-attentive SR methods substantially suffer from the over-smoothing issue that item embeddings within a sequence become increasingly similar across attention blocks. As widely demonstrated in the literature, this issue could lead to a loss of information in individual items, and significantly degrade models' scalability and performance. To address the over-smoothing issue, in this paper, we view items within a sequence constituting a star graph and develop a method, denoted as MSSG, for SR. Different from existing self-attentive methods, MSSG introduces an additional internal node to specifically capture the global information within the sequence, and does not require information propagation among items. This design fundamentally addresses the over-smoothing issue and enables MSSG a linear time complexity with respect to the sequence length. We compare MSSG with ten state-of-the-art baseline methods on six public benchmark datasets. Our experimental results demonstrate that MSSG significantly outperforms the baseline methods, with an improvement of as much as 10.10%. Our analysis shows the superior scalability of MSSG over the state-of-the-art self-attentive methods. Our complexity analysis and run-time performance comparison together show that MSSG is both theoretically and practically more efficient than self-attentive methods. Our analysis of the attention weights learned in SA-based methods indicates that on sparse recommendation data, modeling dependencies in all item pairs using the SA mechanism yields limited information gain, and thus, might not benefit the recommendation performance

cs.IR↗

arXiv2023

Shape-conditioned 3D Molecule Generation via Equivariant Diffusion Models

Ligand-based drug design aims to identify novel drug candidates of similar shapes with known active molecules. In this paper, we formulated an in silico shape-conditioned molecule generation problem to generate 3D molecule structures conditioned on the shape of a given molecule. To address this problem, we developed a translation- and rotation-equivariant shape-guided generative model ShapeMol. ShapeMol consists of an equivariant shape encoder that maps molecular surface shapes into latent embeddings, and an equivariant diffusion model that generates 3D molecules based on these embeddings. Experimental results show that ShapeMol can generate novel, diverse, drug-like molecules that retain 3D molecular shapes similar to the given shape condition. These results demonstrate the potential of ShapeMol in designing drug candidates of desired 3D shapes binding to protein target pockets.

cs.LG↗

arXiv2023

Towards Efficient and Effective Adaptation of Large Language Models for Sequential Recommendation

In recent years, with large language models (LLMs) achieving state-of-the-art performance in context understanding, increasing efforts have been dedicated to developing LLM-enhanced sequential recommendation (SR) methods. Considering that most existing LLMs are not specifically optimized for recommendation tasks, adapting them for SR becomes a critical step in LLM-enhanced SR methods. Though numerous adaptation methods have been developed, it still remains a significant challenge to adapt LLMs for SR both efficiently and effectively. To address this challenge, in this paper, we introduce a novel side sequential network adaptation method, denoted as SSNA, for LLM enhanced SR. SSNA features three key designs to allow both efficient and effective LLM adaptation. First, SSNA learns adapters separate from LLMs, while fixing all the pre-trained parameters within LLMs to allow efficient adaptation. In addition, SSNA adapts the top-a layers of LLMs jointly, and integrates adapters sequentially for enhanced effectiveness (i.e., recommendation performance). We compare SSNA against five state-of-the-art baseline methods on five benchmark datasets using three LLMs. The experimental results demonstrate that SSNA significantly outperforms all the baseline methods in terms of recommendation performance, and achieves substantial improvement over the best-performing baseline methods at both run-time and memory efficiency during training. Our analysis shows the effectiveness of integrating adapters in a sequential manner. Our parameter study demonstrates the effectiveness of jointly adapting the top-a layers of LLMs.

cs.IR↗

arXiv2023

$\mathsf{G^2Retro}$ as a Two-Step Graph Generative Models for Retrosynthesis Prediction

Retrosynthesis is a procedure where a target molecule is transformed into potential reactants and thus the synthesis routes can be identified. Recently, computational approaches have been developed to accelerate the design of synthesis routes. In this paper, we develop a generative framework $\mathsf{G^2Retro}$ for one-step retrosynthesis prediction. $\mathsf{G^2Retro}$ imitates the reversed logic of synthetic reactions. It first predicts the reaction centers in the target molecules (products), identifies the synthons needed to assemble the products, and transforms these synthons into reactants. $\mathsf{G^2Retro}$ defines a comprehensive set of reaction center types, and learns from the molecular graphs of the products to predict potential reaction centers. To complete synthons into reactants, $\mathsf{G^2Retro}$ considers all the involved synthon structures and the product structures to identify the optimal completion paths, and accordingly attaches small substructures sequentially to the synthons. Here we show that $\mathsf{G^2Retro}$ is able to better predict the reactants for given products in the benchmark dataset than the state-of-the-art methods.

cs.LG↗

arXiv2023

Nearest-Neighbor Sampling Based Conditional Independence Testing

The conditional randomization test (CRT) was recently proposed to test whether two random variables X and Y are conditionally independent given random variables Z. The CRT assumes that the conditional distribution of X given Z is known under the null hypothesis and then it is compared to the distribution of the observed samples of the original data. The aim of this paper is to develop a novel alternative of CRT by using nearest-neighbor sampling without assuming the exact form of the distribution of X given Z. Specifically, we utilize the computationally efficient 1-nearest-neighbor to approximate the conditional distribution that encodes the null hypothesis. Then, theoretically, we show that the distribution of the generated samples is very close to the true conditional distribution in terms of total variation distance. Furthermore, we take the classifier-based conditional mutual information estimator as our test statistic. The test statistic as an empirical fundamental information theoretic quantity is able to well capture the conditional-dependence feature. We show that our proposed test is computationally very fast, while controlling type I and II errors quite well. Finally, we demonstrate the efficiency of our proposed test in both synthetic and real data analyses.

cs.LG↗

arXiv2023

T-Cell Receptor Optimization with Reinforcement Learning and Mutation Policies for Precesion Immunotherapy

T cells monitor the health status of cells by identifying foreign peptides displayed on their surface. T-cell receptors (TCRs), which are protein complexes found on the surface of T cells, are able to bind to these peptides. This process is known as TCR recognition and constitutes a key step for immune response. Optimizing TCR sequences for TCR recognition represents a fundamental step towards the development of personalized treatments to trigger immune responses killing cancerous or virus-infected cells. In this paper, we formulated the search for these optimized TCRs as a reinforcement learning (RL) problem, and presented a framework TCRPPO with a mutation policy using proximal policy optimization. TCRPPO mutates TCRs into effective ones that can recognize given peptides. TCRPPO leverages a reward function that combines the likelihoods of mutated sequences being valid TCRs measured by a new scoring function based on deep autoencoders, with the probabilities of mutated sequences recognizing peptides from a peptide-TCR interaction predictor. We compared TCRPPO with multiple baseline methods and demonstrated that TCRPPO significantly outperforms all the baseline methods to generate positive binding and valid TCRs. These results demonstrate the potential of TCRPPO for both precision immunotherapy and peptide-recognizing TCR motif discovery.

q-bio.QM↗

arXiv2022

A comparative study of non-deep learning, deep learning, and ensemble learning methods for sunspot number prediction

Solar activity has significant impacts on human activities and health. One most commonly used measure of solar activity is the sunspot number. This paper compares three important non-deep learning models, four popular deep learning models, and their five ensemble models in forecasting sunspot numbers. In particular, we propose an ensemble model called XGBoost-DL, which uses XGBoost as a two-level nonlinear ensemble method to combine the deep learning models. Our XGBoost-DL achieves the best forecasting performance (RMSE = 25.70 and MAE = 19.82) in the comparison, outperforming the best non-deep learning model SARIMA (RMSE = 54.11 and MAE = 45.51), the best deep learning model Informer (RMSE = 29.90 and MAE = 22.35) and the NASA's forecast (RMSE = 48.38 and MAE = 38.45). Our XGBoost-DL forecasts a peak sunspot number of 133.47 in May 2025 for Solar Cycle 25 and 164.62 in November 2035 for Solar Cycle 26, similar to but later than the NASA's at 137.7 in October 2024 and 161.2 in December 2034. An open-source Python package of our XGBoost-DL for the sunspot number prediction is available at https://github.com/yd1008/ts_ensemble_sunspot.

astro-ph.SR↗

arXiv2022

mFI-PSO: A Flexible and Effective Method in Adversarial Image Generation for Deep Neural Networks

Deep neural networks (DNNs) have achieved great success in image classification, but can be very vulnerable to adversarial attacks with small perturbations to images. To improve adversarial image generation for DNNs, we develop a novel method, called mFI-PSO, which utilizes a Manifold-based First-order Influence measure for vulnerable image and pixel selection and the Particle Swarm Optimization for various objective functions. Our mFI-PSO can thus effectively design adversarial images with flexible, customized options on the number of perturbed pixels, the misclassification probability, and the targeted incorrect class. Experiments demonstrate the flexibility and effectiveness of our mFI-PSO in adversarial attacks and its appealing advantages over some popular methods.

cs.LG↗

arXiv2022

A Deep Generative Model for Molecule Optimization via One Fragment Modification

Molecule optimization is a critical step in drug development to improve desired properties of drug candidates through chemical modification. We developed a novel deep generative model Modof over molecular graphs for molecule optimization. Modof modifies a given molecule through the prediction of a single site of disconnection at the molecule and the removal and/or addition of fragments at that site. A pipeline of multiple, identical Modof models is implemented into Modof-pipe to modify an input molecule at multiple disconnection sites. Here we show that Modof-pipe is able to retain major molecular scaffolds, allow controls over intermediate optimization steps and better constrain molecule similarities. Modof-pipe outperforms the state-of-the-art methods on benchmark datasets: without molecular similarity constraints, Modof-pipe achieves 81.2% improvement in octanol-water partition coefficient penalized by synthetic accessibility and ring size; and 51.2%, 25.6% and 9.2% improvement if the optimized molecules are at least 0.2, 0.4 and 0.6 similar to those before optimization, respectively. Modof-pipe is further enhanced into Modof-pipem to allow modifying one molecule to multiple optimized ones. Modof-pipem achieves additional performance improvement as at least 17.8% better than Modof-pipe.

cs.LG↗

arXiv2021

Depth Evaluation for Metal Surface Defects by Eddy Current Testing using Deep Residual Convolutional Neural Networks

Eddy current testing (ECT) is an effective technique in the evaluation of the depth of metal surface defects. However, in practice, the evaluation primarily relies on the experience of an operator and is often carried out by manual inspection. In this paper, we address the challenges of automatic depth evaluation of metal surface defects by virtual of state-of-the-art deep learning (DL) techniques. The main contributions are three-fold. Firstly, a highly-integrated portable ECT device is developed, which takes advantage of an advanced field programmable gate array (Zynq-7020 system on chip) and provides fast data acquisition and in-phase/quadrature demodulation. Secondly, a dataset, termed as MDDECT, is constructed using the ECT device by human operators and made openly available. It contains 48,000 scans from 18 defects of different depths and lift-offs. Thirdly, the depth evaluation problem is formulated as a time series classification problem, and various state-of-the-art 1-d residual convolutional neural networks are trained and evaluated on the MDDECT dataset. A 38-layer 1-d ResNeXt achieves an accuracy of 93.58% in discriminating the surface defects in a stainless steel sheet. The depths of the defects vary from 0.3 mm to 2.0 mm in a resolution of 0.1 mm. In addition, results show that the trained ResNeXt1D-38 model is immune to lift-off signals.

cs.LG↗

arXiv2020

Ranking-based Convolutional Neural Network Models for Peptide-MHC Binding Prediction

T-cell receptors can recognize foreign peptides bound to major histocompatibility complex (MHC) class-I proteins, and thus trigger the adaptive immune response. Therefore, identifying peptides that can bind to MHC class-I molecules plays a vital role in the design of peptide vaccines. Many computational methods, for example, the state-of-the-art allele-specific method MHCflurry, have been developed to predict the binding affinities between peptides and MHC molecules. In this manuscript, we develop two allele-specific Convolutional Neural Network (CNN)-based methods named ConvM and SpConvM to tackle the binding prediction problem. Specifically, we formulate the problem as to optimize the rankings of peptide-MHC bindings via ranking-based learning objectives. Such optimization is more robust and tolerant to the measurement inaccuracy of binding affinities, and therefore enables more accurate prioritization of binding peptides. In addition, we develop a new position encoding method in ConvM and SpConvM to better identify the most important amino acids for the binding events. Our experimental results demonstrate that our models significantly outperform the state-of-the-art methods including MHCflurry with an average percentage improvement of 6.70% on AUC and 17.10% on ROC5 across 128 alleles.

q-bio.QM↗

arXiv2020

Network reinforcement driven drug repurposing for COVID-19 by exploiting disease-gene-drug associations

Currently, the number of patients with COVID-19 has significantly increased. Thus, there is an urgent need for developing treatments for COVID-19. Drug repurposing, which is the process of reusing already-approved drugs for new medical conditions, can be a good way to solve this problem quickly and broadly. Many clinical trials for COVID-19 patients using treatments for other diseases have already been in place or will be performed at clinical sites in the near future. Additionally, patients with comorbidities such as diabetes mellitus, obesity, liver cirrhosis, kidney diseases, hypertension, and asthma are at higher risk for severe illness from COVID-19. Thus, the relationship of comorbidity disease with COVID-19 may help to find repurposable drugs. To reduce trial and error in finding treatments for COVID-19, we propose building a network-based drug repurposing framework to prioritize repurposable drugs. First, we utilized knowledge of COVID-19 to construct a disease-gene-drug network (DGDr-Net) representing a COVID-19-centric interactome with components for diseases, genes, and drugs. DGDr-Net consisted of 592 diseases, 26,681 human genes and 2,173 drugs, and medical information for 18 common comorbidities. The DGDr-Net recommended candidate repurposable drugs for COVID-19 through network reinforcement driven scoring algorithms. The scoring algorithms determined the priority of recommendations by utilizing graph-based semi-supervised learning. From the predicted scores, we recommended 30 drugs, including dexamethasone, resveratrol, methotrexate, indomethacin, quercetin, etc., as repurposable drugs for COVID-19, and the results were verified with drugs that have been under clinical trials. The list of drugs via a data-driven computational approach could help reduce trial-and-error in finding treatment for COVID-19.

q-bio.QM↗

arXiv2019

Dynamic Linear Discriminant Analysis in High Dimensional Space

High-dimensional data that evolve dynamically feature predominantly in the modern data era. As a partial response to this, recent years have seen increasing emphasis to address the dimensionality challenge. However, the non-static nature of these datasets is largely ignored. This paper addresses both challenges by proposing a novel yet simple dynamic linear programming discriminant (DLPD) rule for binary classification. Different from the usual static linear discriminant analysis, the new method is able to capture the changing distributions of the underlying populations by modeling their means and covariances as smooth functions of covariates of interest. Under an approximate sparse condition, we show that the conditional misclassification rate of the DLPD rule converges to the Bayes risk in probability uniformly over the range of the variables used for modeling the dynamics, when the dimensionality is allowed to grow exponentially with the sample size. The minimax lower bound of the estimation of the Bayes risk is also established, implying that the misclassification rate of our proposed rule is minimax-rate optimal. The promising performance of the DLPD rule is illustrated via extensive simulation studies and the analysis of a breast cancer dataset.

stat.ME↗

arXiv2018

Personalized Thread Recommendation for MOOC Discussion Forums

Social learning, i.e., students learning from each other through social interactions, has the potential to significantly scale up instruction in online education. In many cases, such as in massive open online courses (MOOCs), social learning is facilitated through discussion forums hosted by course providers. In this paper, we propose a probabilistic model for the process of learners posting on such forums, using point processes. Different from existing works, our method integrates topic modeling of the post text, timescale modeling of the decay in post activity over time, and learner topic interest modeling into a single model, and infers this information from user data. Our method also varies the excitation levels induced by posts according to the thread structure, to reflect typical notification settings in discussion forums. We experimentally validate the proposed model on three real-world MOOC datasets, with the largest one containing up to 6,000 learners making 40,000 posts in 5,000 threads. Results show that our model excels at thread recommendation, achieving significant improvement over a number of baselines, thus showing promise of being able to direct learners to threads that they are interested in more efficiently. Moreover, we demonstrate analytics that our model parameters can provide, such as the timescales of different topic categories in a course.

cs.SI↗