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Jiahui Chen

Jiahui Chen contributes to research discovery and scholarly infrastructure.

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Published work

17 published item(s)

preprint2026arXiv

ViTok-v2: Scaling Native Resolution Auto-Encoders to 5 Billion Parameters

Vision Transformer (ViT) autoencoders have emerged as compelling tokenizers for images, offering improved reconstruction over convolutional tokenizers. However, existing ViT tokenizers cannot explore this landscape as performance degrades outside training resolutions, and reliance on adversarial losses prevents stable scaling. ViTok (Hansen-Estruch et al., 2025) found that the compression ratio r mediates a reconstruction-generation trade-off where lower r means better reconstructions but harder generations, so improving tokenizer reconstruction is key to more Pareto-optimal tokenizers. We introduce ViTok-v2, which addresses these limitations with native resolution support via NaFlex for generalization across resolutions and aspect ratios, and a novel DINOv3 perceptual loss that replaces both LPIPS and GAN objectives for stable training at any scale. ViTok-v2 is trained on about 2B images and scaled to 5B parameters, the largest image autoencoder to date. ViTok-v2 matches or exceeds state-of-the-art reconstruction at 256p and outperforms all baselines at 512p and above. In joint scaling experiments with flow matching generators, we show that scaling both the autoencoder and the generator advances the Pareto frontier of this trade-off.

preprint2025arXiv

Companion Agents: A Table-Information Mining Paradigm for Text-to-SQL

Large-scale Text-to-SQL benchmarks such as BIRD typically assume complete and accurate database annotations as well as readily available external knowledge, which fails to reflect common industrial settings where annotations are missing, incomplete, or erroneous. This mismatch substantially limits the real-world applicability of state-of-the-art (SOTA) Text-to-SQL systems. To bridge this gap, we explore a database-centric approach that leverages intrinsic, fine-grained information residing in relational databases to construct missing evidence and improve Text-to-SQL accuracy under annotation-scarce conditions. Our key hypothesis is that when a query requires multi-step reasoning over extensive table information, existing methods often struggle to reliably identify and utilize the truly relevant knowledge. We therefore propose to "cache" query-relevant knowledge on the database side in advance, so that it can be selectively activated at inference time. Based on this idea, we introduce Companion Agents (CA), a new Text-to-SQL paradigm that incorporates a group of agents accompanying database schemas to proactively mine and consolidate hidden inter-table relations, value-domain distributions, statistical regularities, and latent semantic cues before query generation. Experiments on BIRD under the fully missing evidence setting show that CA recovers +4.49 / +4.37 / +14.13 execution accuracy points on RSL-SQL / CHESS / DAIL-SQL, respectively, with larger gains on the Challenging subset +9.65 / +7.58 / +16.71. These improvements stem from CA's automatic database-side mining and evidence construction, suggesting a practical path toward industrial-grade Text-to-SQL deployment without reliance on human-curated evidence.

preprint2022arXiv

A Generic Algorithm for Top-K On-Shelf Utility Mining

On-shelf utility mining (OSUM) is an emerging research direction in data mining. It aims to discover itemsets that have high relative utility in their selling time period. Compared with traditional utility mining, OSUM can find more practical and meaningful patterns in real-life applications. However, there is a major drawback to traditional OSUM. For normal users, it is hard to define a minimum threshold minutil for mining the right amount of on-shelf high utility itemsets. On one hand, if the threshold is set too high, the number of patterns would not be enough. On the other hand, if the threshold is set too low, too many patterns will be discovered and cause an unnecessary waste of time and memory consumption. To address this issue, the user usually directly specifies a parameter k, where only the top-k high relative utility itemsets would be considered. Therefore, in this paper, we propose a generic algorithm named TOIT for mining Top-k On-shelf hIgh-utility paTterns to solve this problem. TOIT applies a novel strategy to raise the minutil based on the on-shelf datasets. Besides, two novel upper-bound strategies named subtree utility and local utility are applied to prune the search space. By adopting the strategies mentioned above, the TOIT algorithm can narrow the search space as early as possible, improve the mining efficiency, and reduce the memory consumption, so it can obtain better performance than other algorithms. A series of experiments have been conducted on real datasets with different styles to compare the effects with the state-of-the-art KOSHU algorithm. The experimental results showed that TOIT outperforms KOSHU in both running time and memory consumption.

preprint2022arXiv

Itemset Utility Maximization with Correlation Measure

As an important data mining technology, high utility itemset mining (HUIM) is used to find out interesting but hidden information (e.g., profit and risk). HUIM has been widely applied in many application scenarios, such as market analysis, medical detection, and web click stream analysis. However, most previous HUIM approaches often ignore the relationship between items in an itemset. Therefore, many irrelevant combinations (e.g., \{gold, apple\} and \{notebook, book\}) are discovered in HUIM. To address this limitation, many algorithms have been proposed to mine correlated high utility itemsets (CoHUIs). In this paper, we propose a novel algorithm called the Itemset Utility Maximization with Correlation Measure (CoIUM), which considers both a strong correlation and the profitable values of the items. Besides, the novel algorithm adopts a database projection mechanism to reduce the cost of database scanning. Moreover, two upper bounds and four pruning strategies are utilized to effectively prune the search space. And a concise array-based structure named utility-bin is used to calculate and store the adopted upper bounds in linear time and space. Finally, extensive experimental results on dense and sparse datasets demonstrate that CoIUM significantly outperforms the state-of-the-art algorithms in terms of runtime and memory consumption.

preprint2022arXiv

Mathematical artificial intelligence design of mutation-proof COVID-19 monoclonal antibodies

Emerging severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) variants have compromised existing vaccines and posed a grand challenge to coronavirus disease 2019 (COVID-19) prevention, control, and global economic recovery. For COVID-19 patients, one of the most effective COVID-19 medications is monoclonal antibody (mAb) therapies. The United States Food and Drug Administration (U.S. FDA) has given the emergency use authorization (EUA) to a few mAbs, including those from Regeneron, Eli Elly, etc. However, they are also undermined by SARS-CoV-2 mutations. It is imperative to develop effective mutation-proof mAbs for treating COVID-19 patients infected by all emerging variants and/or the original SARS-CoV-2. We carry out a deep mutational scanning to present the blueprint of such mAbs using algebraic topology and artificial intelligence (AI). To reduce the risk of clinical trial-related failure, we select five mAbs either with FDA EUA or in clinical trials as our starting point. We demonstrate that topological AI-designed mAbs are effective to variants of concerns and variants of interest designated by the World Health Organization (WHO), as well as the original SARS-CoV-2. Our topological AI methodologies have been validated by tens of thousands of deep mutational data and their predictions have been confirmed by results from tens of experimental laboratories and population-level statistics of genome isolates from hundreds of thousands of patients.

preprint2022arXiv

Omicron BA.2 (B.1.1.529.2): high potential to becoming the next dominating variant

The Omicron variant of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has rapidly replaced the Delta variant as a dominating SARS-CoV-2 variant because of natural selection, which favors the variant with higher infectivity and stronger vaccine breakthrough ability. Omicron has three lineages or subvariants, BA.1 (B.1.1.529.1), BA.2 (B.1.1.529.2), and BA.3 (B.1.1.529.3). Among them, BA.1 is the currently prevailing subvariant. BA.2 shares 32 mutations with BA.1 but has 28 distinct ones. BA.3 shares most of its mutations with BA.1 and BA.2 except for one. BA.2 is found to be able to alarmingly reinfect patients originally infected by Omicron BA.1. An important question is whether BA.2 or BA.3 will become a new dominating "variant of concern". Currently, no experimental data has been reported about BA.2 and BA.3. We construct a novel algebraic topology-based deep learning model trained with tens of thousands of mutational and deep mutational data to systematically evaluate BA.2's and BA.3's infectivity, vaccine breakthrough capability, and antibody resistance. Our comparative analysis of all main variants namely, Alpha, Beta, Gamma, Delta, Lambda, Mu, BA.1, BA.2, and BA.3, unveils that BA.2 is about 1.5 and 4.2 times as contagious as BA.1 and Delta, respectively. It is also 30% and 17-fold more capable than BA.1 and Delta, respectively, to escape current vaccines. Therefore, we project that Omicron BA.2 is on its path to becoming the next dominating variant. We forecast that like Omicron BA.1, BA.2 will also seriously compromise most existing mAbs, except for sotrovimab developed by GlaxoSmithKline.

preprint2022arXiv

Smart System: Joint Utility and Frequency for Pattern Classification

Nowadays, the environments of smart systems for Industry 4.0 and Internet of Things (IoT) are experiencing fast industrial upgrading. Big data technologies such as design making, event detection, and classification are developed to help manufacturing organizations to achieve smart systems. By applying data analysis, the potential values of rich data can be maximized and thus help manufacturing organizations to finish another round of upgrading. In this paper, we propose two new algorithms with respect to big data analysis, namely UFC$_{gen}$ and UFC$_{fast}$. Both algorithms are designed to collect three types of patterns to help people determine the market positions for different product combinations. We compare these algorithms on various types of datasets, both real and synthetic. The experimental results show that both algorithms can successfully achieve pattern classification by utilizing three different types of interesting patterns from all candidate patterns based on user-specified thresholds of utility and frequency. Furthermore, the list-based UFC$_{fast}$ algorithm outperforms the level-wise-based UFC$_{gen}$ algorithm in terms of both execution time and memory consumption.

preprint2022arXiv

Temporal Fuzzy Utility Maximization with Remaining Measure

High utility itemset mining approaches discover hidden patterns from large amounts of temporal data. However, an inescapable problem of high utility itemset mining is that its discovered results hide the quantities of patterns, which causes poor interpretability. The results only reflect the shopping trends of customers, which cannot help decision makers quantify collected information. In linguistic terms, computers use mathematical or programming languages that are precisely formalized, but the language used by humans is always ambiguous. In this paper, we propose a novel one-phase temporal fuzzy utility itemset mining approach called TFUM. It revises temporal fuzzy-lists to maintain less but major information about potential high temporal fuzzy utility itemsets in memory, and then discovers a complete set of real interesting patterns in a short time. In particular, the remaining measure is the first adopted in the temporal fuzzy utility itemset mining domain in this paper. The remaining maximal temporal fuzzy utility is a tighter and stronger upper bound than that of previous studies adopted. Hence, it plays an important role in pruning the search space in TFUM. Finally, we also evaluate the efficiency and effectiveness of TFUM on various datasets. Extensive experimental results indicate that TFUM outperforms the state-of-the-art algorithms in terms of runtime cost, memory usage, and scalability. In addition, experiments prove that the remaining measure can significantly prune unnecessary candidates during mining.

preprint2021arXiv

Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2

The deadly coronavirus disease 2019 (COVID-19) pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has gone out of control globally. Despite much effort by scientists, medical experts, and society in general, the slow progress on drug discovery and antibody therapeutic development, the unknown possible side effects of the existing vaccines, and the high transmission rate of the SARS-CoV-2, remind us of the sad reality that our current understanding of the transmission, infectivity, and evolution of SARS-CoV-2 is unfortunately very limited. The major limitation is the lack of mechanistic understanding of viral-host cell interactions, the viral regulation, protein-protein interactions, including antibody-antigen binding, protein-drug binding, host immune response, etc. This limitation will likely haunt the scientific community for a long time and have a devastating consequence in combating COVID-19 and other pathogens. Notably, compared to the long-cycle, highly cost, and safety-demanding molecular-level experiments, the theoretical and computational studies are economical, speedy, and easy to perform. There exists a tsunami of the literature on molecular modeling, simulation, and prediction of SARS-CoV-2 that has become impossible to fully be covered in a review. To provide the reader a quick update about the status of molecular modeling, simulation, and prediction of SARS-CoV-2, we present a comprehensive and systematic methodology-centered narrative in the nick of time. Aspects such as molecular modeling, Monte Carlo (MC) methods, structural bioinformatics, machine learning, deep learning, and mathematical approaches are included in this review. This review will be beneficial to researchers who are looking for ways to contribute to SARS-CoV-2 studies and those who are assessing the current status in the field.

preprint2021arXiv

MLIMC: Machine learning-based implicit-solvent Monte Carlo

Monte Carlo (MC) methods are important computational tools for molecular structure optimizations and predictions. When solvent effects are explicitly considered, MC methods become very expensive due to the large degree of freedom associated with the water molecules and mobile ions. Alternatively implicit-solvent MC can largely reduce the computational cost by applying a mean field approximation to solvent effects and meanwhile maintains the atomic detail of the target molecule. The two most popular implicit-solvent models are the Poisson-Boltzmann (PB) model and the Generalized Born (GB) model in a way such that the GB model is an approximation to the PB model but is much faster in simulation time. In this work, we develop a machine learning-based implicit-solvent Monte Carlo (MLIMC) method by combining the advantages of both implicit solvent models in accuracy and efficiency. Specifically, the MLIMC method uses a fast and accurate PB-based machine learning (PBML) scheme to compute the electrostatic solvation free energy at each step. We validate our MLIMC method by using a benzene-water system and a protein-water system. We show that the proposed MLIMC method has great advantages in speed and accuracy for molecular structure optimization and prediction.

preprint2021arXiv

Prediction and mitigation of mutation threats to COVID-19 vaccines and antibody therapies

Antibody therapeutics and vaccines are among our last resort to end the raging COVID-19 pandemic. They, however, are prone to over 5,000 mutations on the spike (S) protein uncovered by a Mutation Tracker based on over 200,000 genome isolates. It is imperative to understand how mutations would impact vaccines and antibodies in the development. In this work, we study the mechanism, frequency, and ratio of mutations on the S protein. Additionally, we use 56 antibody structures and analyze their 2D and 3D characteristics. Moreover, we predict the mutation-induced binding free energy (BFE) changes for the complexes of S protein and antibodies or ACE2. By integrating genetics, biophysics, deep learning, and algebraic topology, we reveal that most of 462 mutations on the receptor-binding domain (RBD) will weaken the binding of S protein and antibodies and disrupt the efficacy and reliability of antibody therapies and vaccines. A list of 31 vaccine escape mutants is identified, while many other disruptive mutations are detailed as well. We also unveil that about 65\% existing RBD mutations, including those variants recently found in the United Kingdom (UK) and South Africa, are binding-strengthen mutations, resulting in more infectious COVID-19 variants. We discover the disparity between the extreme values of RBD mutation-induced BFE strengthening and weakening of the bindings with antibodies and ACE2, suggesting that SARS-CoV-2 is at an advanced stage of evolution for human infection, while the human immune system is able to produce optimized antibodies. This discovery implies the vulnerability of current vaccines and antibody drugs to new mutations. Our predictions were validated by comparison with more than 1,400 deep mutations on the S protein RBD. Our results show the urgent need to develop new mutation-resistant vaccines and antibodies and to prepare for seasonal vaccinations.

preprint2020arXiv

Characterizing SARS-CoV-2 mutations in the United States

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been mutating since it was first sequenced in early January 2020. The genetic variants have developed into a few distinct clusters with different properties. Since the United States (US) has the highest number of viral infected patients globally, it is essential to understand the US SARS-CoV-2. Using genotyping, sequence-alignment, time-evolution, $k$-means clustering, protein-folding stability, algebraic topology, and network theory, we reveal that the US SARS-CoV-2 has four substrains and five top US SARS-CoV-2 mutations were first detected in China (2 cases), Singapore (2 cases), and the United Kingdom (1 case). The next three top US SARS-CoV-2 mutations were first detected in the US. These eight top mutations belong to two disconnected groups. The first group consisting of 5 concurrent mutations is prevailing, while the other group with three concurrent mutations gradually fades out. Our analysis suggests that female immune systems are more active than those of males in responding to SARS-CoV-2 infections. We identify that one of the top mutations, 27964C$>$T-(S24L) on ORF8, has an unusually strong gender dependence. Based on the analysis of all mutations on the spike protein, we further uncover that three of four US SASR-CoV-2 substrains become more infectious. Our study calls for effective viral control and containing strategies in the US.

preprint2020arXiv

Mutations strengthened SARS-CoV-2 infectivity

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infectivity is a major concern in coronavirus disease 2019 (COVID-19) prevention and economic reopening. However, rigorous determination of SARS-COV-2 infectivity is essentially impossible owing to its continuous evolution with over 13752 single nucleotide polymorphisms (SNP) variants in six different subtypes. We develop an advanced machine learning algorithm based on the algebraic topology to quantitatively evaluate the binding affinity changes of SARS-CoV-2 spike glycoprotein (S protein) and host angiotensin-converting enzyme 2 (ACE2) receptor following the mutations. Based on mutation-induced binding affinity changes, we reveal that five out of six SARS-CoV-2 subtypes have become either moderately or slightly more infectious, while one subtype has weakened its infectivity. We find that SARS-CoV-2 is slightly more infectious than SARS-CoV according to computed S protein-ACE2 binding affinity changes. Based on a systematic evaluation of all possible 3686 future mutations on the S protein receptor-binding domain (RBD), we show that most likely future mutations will make SARS-CoV-2 more infectious. Combining sequence alignment, probability analysis, and binding affinity calculation, we predict that a few residues on the receptor-binding motif (RBM), i.e., 452, 489, 500, 501, and 505, have very high chances to mutate into significantly more infectious COVID-19 strains.

preprint2020arXiv

Repositioning of 8565 existing drugs for COVID-19

The coronavirus disease 2019 (COVID-19) pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has infected near 5 million people and led to over 0.3 million deaths. Currently, there is no specific anti-SARS-CoV-2 medication. New drug discovery typically takes more than ten years. Drug repositioning becomes one of the most feasible approaches for combating COVID-19. This work curates the largest available experimental dataset for SARS-CoV-2 or SARS-CoV main protease inhibitors. Based on this dataset, we develop validated machine learning models with relatively low root mean square error to screen 1553 FDA-approved drugs as well as other 7012 investigational or off-market drugs in DrugBank. We found that many existing drugs might be potentially potent to SARS-CoV-2. The druggability of many potent SARS-CoV-2 main protease inhibitors is analyzed. This work offers a foundation for further experimental studies of COVID-19 drug repositioning.

preprint2020arXiv

Review of COVID-19 Antibody Therapies

Under the global health emergency caused by coronavirus disease 2019 (COVID-19), efficient and specific therapies are urgently needed. Compared with traditional small-molecular drugs, antibody therapies are relatively easy to develop and as specific as vaccines in targeting severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), and thus attract much attention in the past few months. This work reviews seven existing antibodies for SARS-CoV-2 spike (S) protein with three-dimensional (3D) structures deposited in the Protein Data Bank. Five antibody structures associated with SARS-CoV are evaluated for their potential in neutralizing SARS-CoV-2. The interactions of these antibodies with the S protein receptor-binding domain (RBD) are compared with those of angiotensin-converting enzyme 2 (ACE2) and RBD complexes. Due to the orders of magnitude in the discrepancies of experimental binding affinities, we introduce topological data analysis (TDA), a variety of network models, and deep learning to analyze the binding strength and therapeutic potential of the aforementioned fourteen antibody-antigen complexes. The current COVID-19 antibody clinical trials, which are not limited to the S protein target, are also reviewed.

preprint2020arXiv

Unveiling the molecular mechanism of SARS-CoV-2 main protease inhibition from 92 crystal structures

Currently, there is no effective antiviral drugs nor vaccine for coronavirus disease 2019 (COVID-19) caused by acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Due to its high conservativeness and low similarity with human genes, SARS-CoV-2 main protease (M$^{\text{pro}}$) is one of the most favorable drug targets. However, the current understanding of the molecular mechanism of M$^{\text{pro}}$ inhibition is limited by the lack of reliable binding affinity ranking and prediction of existing structures of M$^{\text{pro}}$-inhibitor complexes. This work integrates mathematics and deep learning (MathDL) to provide a reliable ranking of the binding affinities of 92 SARS-CoV-2 M$^{\text{pro}}$ inhibitor structures. We reveal that Gly143 residue in M$^{\text{pro}}$ is the most attractive site to form hydrogen bonds, followed by Cys145, Glu166, and His163. We also identify 45 targeted covalent bonding inhibitors. Validation on the PDBbind v2016 core set benchmark shows the MathDL has achieved the top performance with Pearson's correlation coefficient ($R_p$) being 0.858. Most importantly, MathDL is validated on a carefully curated SARS-CoV-2 inhibitor dataset with the averaged $R_p$ as high as 0.751, which endows the reliability of the present binding affinity prediction. The present binding affinity ranking, interaction analysis, and fragment decomposition offer a foundation for future drug discovery efforts.

preprint2019arXiv

Evolutionary de Rham-Hodge method

The de Rham-Hodge theory is a landmark of the 20$^\text{th}$ Century's mathematics and has had a great impact on mathematics, physics, computer science, and engineering. This work introduces an evolutionary de Rham-Hodge method to provide a unified paradigm for the multiscale geometric and topological analysis of evolving manifolds constructed from a filtration, which induces a family of evolutionary de Rham complexes. While the present method can be easily applied to close manifolds, the emphasis is given to more challenging compact manifolds with 2-manifold boundaries, which require appropriate analysis and treatment of boundary conditions on differential forms to maintain proper topological properties. Three sets of unique evolutionary Hodge Laplacian operators are proposed to generate three sets of topology-preserving singular spectra, for which the multiplicities of zero eigenvalues correspond to exactly the persistent Betti numbers of dimensions 0, 1, and 2. Additionally, three sets of non-zero eigenvalues further reveal both topological persistence and geometric progression during the manifold evolution. Extensive numerical experiments are carried out via the discrete exterior calculus to demonstrate the utility and usefulness of the proposed method for data representation and shape analysis.