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Shuhui Qu

Publications and source records attributed to Shuhui Qu.

At least 19 recordsLinked to original sources
arXiv2026

PackFlow: Generative Molecular Crystal Structure Prediction via Reinforcement Learning Alignment

Organic molecular crystals underpin technologies ranging from pharmaceuticals to organic electronics, yet predicting solid-state packing of molecules remains challenging because candidate generation is combinatorial and stability is only resolved after costly energy evaluations. Here we introduce PackFlow, a flow matching framework for molecular crystal structure prediction (CSP) that generates heavy-atom crystal proposals by jointly sampling Cartesian coordinates and unit-cell lattice parameters given a molecular graph. This lattice-aware generation interfaces directly with downstream relaxation and lattice-energy ranking, positioning PackFlow as a scalable proposal engine within standard CSP pipelines. To explicitly steer generation toward physically favourable regions, we propose physics alignment, a reinforcement learning post-training stage that uses machine-learned interatomic potential energies and forces as stability proxies. Physics alignment improves physical validity without altering inference-time sampling. We validate PackFlow's performance against heuristic baselines through two distinct evaluations. First, on a broad unseen set of molecular systems, we demonstrate superior candidate generation capability, with proposals exhibiting greater structural similarity to experimental polymorphs. Second, we assess the full end-to-end workflow on two unseen CSP blind-test case studies, including relaxation and lattice-energy analysis. In both settings, PackFlow outperforms heuristics-based methods by concentrating probability mass in low-energy basins, yielding candidates that relax into lower-energy minima and offering a practical route to amortize the relax-and-rank bottleneck.

physics.chem-ph↗
arXiv2026

Active Epistemic Control for Query-Efficient Verified Planning

Planning in interactive environments is challenging under partial observability: task-critical preconditions (e.g., object locations or container states) may be unknown at decision time, yet grounding them through interaction is costly. Learned world models can cheaply predict missing facts, but prediction errors can silently induce infeasible commitments. We present \textbf{Active Epistemic Control (AEC)}, an epistemic-categorical planning layer that integrates model-based belief management with categorical feasibility checks. AEC maintains a strict separation between a \emph{grounded fact store} used for commitment and a \emph{belief store} used only for pruning candidate plans. At each step, it either queries the environment to ground an unresolved predicate when uncertainty is high or predictions are ambiguous, or simulates the predicate to filter hypotheses when confidence is sufficient. Final commitment is gated by grounded precondition coverage and an SQ-BCP pullback-style compatibility check, so simulated beliefs affect efficiency but cannot directly certify feasibility. Experiments on ALFWorld and ScienceWorld show that AEC achieves competitive success with fewer replanning rounds than strong LLM-agent baselines.

cs.AI↗
arXiv2026

Adaptive Test-Time Compute Allocation via Learned Heuristics over Categorical Structure

Test-time computation has become a primary driver of progress in large language model (LLM) reasoning, but it is increasingly bottlenecked by expensive verification. In many reasoning systems, a large fraction of verifier calls are spent on redundant or unpromising intermediate hypotheses. We study reasoning under a \emph{verification-cost-limited} setting and ask how verification effort should be allocated across intermediate states. We propose a state-level selective verification framework that combines (i) deterministic feasibility gating over a structured move interface, (ii) pre-verification ranking using a hybrid of learned state-distance and residual scoring, and (iii) adaptive allocation of verifier calls based on local uncertainty. Unlike solution-level best-of-$N$ or uniform intermediate verification, our method distributes verification where it is most informative. On the \textsc{MATH} benchmark, our approach achieves higher accuracy than best-of-$N$, majority voting, and beam search while using 44\% fewer verifier calls.

cs.AI↗
arXiv2026

Teaching LLMs to Ask: Self-Querying Category-Theoretic Planning for Under-Specified Reasoning

Inference-time planning with large language models frequently breaks under partial observability: when task-critical preconditions are not specified at query time, models tend to hallucinate missing facts or produce plans that violate hard constraints. We introduce \textbf{Self-Querying Bidirectional Categorical Planning (SQ-BCP)}, which explicitly represents precondition status (\texttt{Sat}/\texttt{Viol}/\texttt{Unk}) and resolves unknowns via (i) targeted self-queries to an oracle/user or (ii) \emph{bridging} hypotheses that establish the missing condition through an additional action. SQ-BCP performs bidirectional search and invokes a pullback-based verifier as a categorical certificate of goal compatibility, while using distance-based scores only for ranking and pruning. We prove that when the verifier succeeds and hard constraints pass deterministic checks, accepted plans are compatible with goal requirements; under bounded branching and finite resolution depth, SQ-BCP finds an accepting plan when one exists. Across WikiHow and RecipeNLG tasks with withheld preconditions, SQ-BCP reduces resource-violation rates to \textbf{14.9\%} and \textbf{5.8\%} (vs.\ \textbf{26.0\%} and \textbf{15.7\%} for the best baseline), while maintaining competitive reference quality.

cs.AI↗
arXiv2026

Fuzzy Categorical Planning: Autonomous Goal Satisfaction with Graded Semantic Constraints

Natural-language planning often involves vague predicates (e.g., suitable substitute, stable enough) whose satisfaction is inherently graded. Existing category-theoretic planners provide compositional structure and pullback-based hard-constraint verification, but treat applicability as crisp, forcing thresholding that collapses meaningful distinctions and cannot track quality degradation across multi-step plans. We propose Fuzzy Category-theoretic Planning (FCP), which annotates each action (morphism) with a degree in [0,1], composes plan quality via a t-norm Lukasiewicz, and retains crisp executability checks via pullback verification. FCP grounds graded applicability from language using an LLM with k-sample median aggregation and supports meeting-in-the-middle search using residuum-based backward requirements. We evaluate on (i) public PDDL3 preference/oversubscription benchmarks and (ii) RecipeNLG-Subs, a missing-substitute recipe-planning benchmark built from RecipeNLG with substitution candidates from Recipe1MSubs and FoodKG. FCP improves success and reduces hard-constraint violations on RecipeNLG-Subs compared to LLM-only and ReAct-style baselines, while remaining competitive with classical PDDL3 planners.

cs.AI↗
arXiv2026

VDLM: Variable Diffusion LMs via Robust Latent-to-Text Rendering

Autoregressive language models decode left-to-right with irreversible commitments, limiting revision during multi-step reasoning. We propose \textbf{VDLM}, a modular variable diffusion language model that separates semantic planning from text rendering. VDLM applies LLaDA-style masked diffusion over semantic variable embeddings to enable iterative refinement in latent space, then post-trains the planner with trajectory-aware optimization using embedding-space rewards and values, avoiding text decoding inside the RL loop. To convert planned embeddings back to text, we use a \textbf{Vec2Text} renderer and introduce \textbf{embedding perturbations} to robustify decoding under planner noise. Across nine benchmarks spanning general reasoning, math, and code, VDLM is competitive in pre-training and yields substantial post-training improvements on long-form generation tasks, outperforming other baselines. These results highlight the effectiveness of embedding-space post-training and robust latent-to-text rendering for diffusion language modeling.

cs.CL↗
arXiv2025

GoMS: Graph of Molecule Substructure Network for Molecule Property Prediction

While graph neural networks have shown remarkable success in molecular property prediction, current approaches like the Equivariant Subgraph Aggregation Networks (ESAN) treat molecules as bags of independent substructures, overlooking crucial relationships between these components. We present Graph of Molecule Substructures (GoMS), a novel architecture that explicitly models the interactions and spatial arrangements between molecular substructures. Unlike ESAN's bag-based representation, GoMS constructs a graph where nodes represent subgraphs and edges capture their structural relationships, preserving critical topological information about how substructures are connected and overlap within the molecule. Through extensive experiments on public molecular datasets, we demonstrate that GoMS outperforms ESAN and other baseline methods, with particularly improvements for large molecules containing more than 100 atoms. The performance gap widens as molecular size increases, demonstrating GoMS's effectiveness for modeling industrial-scale molecules. Our theoretical analysis demonstrates that GoMS can distinguish molecules with identical subgraph compositions but different spatial arrangements. Our approach shows particular promise for materials science applications involving complex molecules where properties emerge from the interplay between multiple functional units. By capturing substructure relationships that are lost in bag-based approaches, GoMS represents a significant advance toward scalable and interpretable molecular property prediction for real-world applications.

cs.LG↗
arXiv2025

Patch-aware Vector Quantized Codebook Learning for Unsupervised Visual Defect Detection

Unsupervised visual defect detection is critical in industrial applications, requiring a representation space that captures normal data features while detecting deviations. Achieving a balance between expressiveness and compactness is challenging; an overly expressive space risks inefficiency and mode collapse, impairing detection accuracy. We propose a novel approach using an enhanced VQ-VAE framework optimized for unsupervised defect detection. Our model introduces a patch-aware dynamic code assignment scheme, enabling context-sensitive code allocation to optimize spatial representation. This strategy enhances normal-defect distinction and improves detection accuracy during inference. Experiments on MVTecAD, BTAD, and MTSD datasets show our method achieves state-of-the-art performance.

cs.CV↗
arXiv2024

Efficient Generation of Molecular Clusters with Dual-Scale Equivariant Flow Matching

Amorphous molecular solids offer a promising alternative to inorganic semiconductors, owing to their mechanical flexibility and solution processability. The packing structure of these materials plays a crucial role in determining their electronic and transport properties, which are key to enhancing the efficiency of devices like organic solar cells (OSCs). However, obtaining these optoelectronic properties computationally requires molecular dynamics (MD) simulations to generate a conformational ensemble, a process that can be computationally expensive due to the large system sizes involved. Recent advances have focused on using generative models, particularly flow-based models as Boltzmann generators, to improve the efficiency of MD sampling. In this work, we developed a dual-scale flow matching method that separates training and inference into coarse-grained and all-atom stages and enhances both the accuracy and efficiency of standard flow matching samplers. We demonstrate the effectiveness of this method on a dataset of Y6 molecular clusters obtained through MD simulations, and we benchmark its efficiency and accuracy against single-scale flow matching methods.

cond-mat.mtrl-sci↗
arXiv2023

SHAPNN: Shapley Value Regularized Tabular Neural Network

We present SHAPNN, a novel deep tabular data modeling architecture designed for supervised learning. Our approach leverages Shapley values, a well-established technique for explaining black-box models. Our neural network is trained using standard backward propagation optimization methods, and is regularized with realtime estimated Shapley values. Our method offers several advantages, including the ability to provide valid explanations with no computational overhead for data instances and datasets. Additionally, prediction with explanation serves as a regularizer, which improves the model's performance. Moreover, the regularized prediction enhances the model's capability for continual learning. We evaluate our method on various publicly available datasets and compare it with state-of-the-art deep neural network models, demonstrating the superior performance of SHAPNN in terms of AUROC, transparency, as well as robustness to streaming data.

cs.LG↗
arXiv2022

Error-aware Quantization through Noise Tempering

Quantization has become a predominant approach for model compression, enabling deployment of large models trained on GPUs onto smaller form-factor devices for inference. Quantization-aware training (QAT) optimizes model parameters with respect to the end task while simulating quantization error, leading to better performance than post-training quantization. Approximation of gradients through the non-differentiable quantization operator is typically achieved using the straight-through estimator (STE) or additive noise. However, STE-based methods suffer from instability due to biased gradients, whereas existing noise-based methods cannot reduce the resulting variance. In this work, we incorporate exponentially decaying quantization-error-aware noise together with a learnable scale of task loss gradient to approximate the effect of a quantization operator. We show this method combines gradient scale and quantization noise in a better optimized way, providing finer-grained estimation of gradients at each weight and activation layer's quantizer bin size. Our controlled noise also contains an implicit curvature term that could encourage flatter minima, which we show is indeed the case in our experiments. Experiments training ResNet architectures on the CIFAR-10, CIFAR-100 and ImageNet benchmarks show that our method obtains state-of-the-art top-1 classification accuracy for uniform (non mixed-precision) quantization, out-performing previous methods by 0.5-1.2% absolute.

cs.LG↗
arXiv2022

SQuAT: Sharpness- and Quantization-Aware Training for BERT

Quantization is an effective technique to reduce memory footprint, inference latency, and power consumption of deep learning models. However, existing quantization methods suffer from accuracy degradation compared to full-precision (FP) models due to the errors introduced by coarse gradient estimation through non-differentiable quantization layers. The existence of sharp local minima in the loss landscapes of overparameterized models (e.g., Transformers) tends to aggravate such performance penalty in low-bit (2, 4 bits) settings. In this work, we propose sharpness- and quantization-aware training (SQuAT), which would encourage the model to converge to flatter minima while performing quantization-aware training. Our proposed method alternates training between sharpness objective and step-size objective, which could potentially let the model learn the most suitable parameter update magnitude to reach convergence near-flat minima. Extensive experiments show that our method can consistently outperform state-of-the-art quantized BERT models under 2, 3, and 4-bit settings on GLUE benchmarks by 1%, and can sometimes even outperform full precision (32-bit) models. Our experiments on empirical measurement of sharpness also suggest that our method would lead to flatter minima compared to other quantization methods.

cs.LG↗
arXiv2022

Robustness of Neural Architectures for Audio Event Detection

Traditionally, in Audio Recognition pipeline, noise is suppressed by the "frontend", relying on preprocessing techniques such as speech enhancement. However, it is not guaranteed that noise will not cascade into downstream pipelines. To understand the actual influence of noise on the entire audio pipeline, in this paper, we directly investigate the impact of noise on a different types of neural models without the preprocessing step. We measure the recognition performances of 4 different neural network models on the task of environment sound classification under the 3 types of noises: \emph{occlusion} (to emulate intermittent noise), \emph{Gaussian} noise (models continuous noise), and \emph{adversarial perturbations} (worst case scenario). Our intuition is that the different ways in which these models process their input (i.e. CNNs have strong locality inductive biases, which Transformers do not have) should lead to observable differences in performance and/ or robustness, an understanding of which will enable further improvements. We perform extensive experiments on AudioSet which is the largest weakly-labeled sound event dataset available. We also seek to explain the behaviors of different models through output distribution change and weight visualization.

cs.SD↗
arXiv2022

AudioTagging Done Right: 2nd comparison of deep learning methods for environmental sound classification

After its sweeping success in vision and language tasks, pure attention-based neural architectures (e.g. DeiT) are emerging to the top of audio tagging (AT) leaderboards, which seemingly obsoletes traditional convolutional neural networks (CNNs), feed-forward networks or recurrent networks. However, taking a closer look, there is great variability in published research, for instance, performances of models initialized with pretrained weights differ drastically from without pretraining, training time for a model varies from hours to weeks, and often, essences are hidden in seemingly trivial details. This urgently calls for a comprehensive study since our 1st comparison is half-decade old. In this work, we perform extensive experiments on AudioSet which is the largest weakly-labeled sound event dataset available, we also did an analysis based on the data quality and efficiency. We compare a few state-of-the-art baselines on the AT task, and study the performance and efficiency of 2 major categories of neural architectures: CNN variants and attention-based variants. We also closely examine their optimization procedures. Our opensourced experimental results provide insights to trade-off between performance, efficiency, optimization process, for both practitioners and researchers. Implementation: https://github.com/lijuncheng16/AudioTaggingDoneRight

cs.SD↗
arXiv2022

On Adversarial Robustness of Large-scale Audio Visual Learning

As audio-visual systems are being deployed for safety-critical tasks such as surveillance and malicious content filtering, their robustness remains an under-studied area. Existing published work on robustness either does not scale to large-scale dataset, or does not deal with multiple modalities. This work aims to study several key questions related to multi-modal learning through the lens of robustness: 1) Are multi-modal models necessarily more robust than uni-modal models? 2) How to efficiently measure the robustness of multi-modal learning? 3) How to fuse different modalities to achieve a more robust multi-modal model? To understand the robustness of the multi-modal model in a large-scale setting, we propose a density-based metric, and a convexity metric to efficiently measure the distribution of each modality in high-dimensional latent space. Our work provides a theoretical intuition together with empirical evidence showing how multi-modal fusion affects adversarial robustness through these metrics. We further devise a mix-up strategy based on our metrics to improve the robustness of the trained model. Our experiments on AudioSet and Kinetics-Sounds verify our hypothesis that multi-modal models are not necessarily more robust than their uni-modal counterparts in the face of adversarial examples. We also observe our mix-up trained method could achieve as much protection as traditional adversarial training, offering a computationally cheap alternative. Implementation: https://github.com/lijuncheng16/AudioSetDoneRight

cs.SD↗
arXiv2020

Audio-Visual Event Recognition through the lens of Adversary

As audio/visual classification models are widely deployed for sensitive tasks like content filtering at scale, it is critical to understand their robustness along with improving the accuracy. This work aims to study several key questions related to multimodal learning through the lens of adversarial noises: 1) The trade-off between early/middle/late fusion affecting its robustness and accuracy 2) How do different frequency/time domain features contribute to the robustness? 3) How do different neural modules contribute to the adversarial noise? In our experiment, we construct adversarial examples to attack state-of-the-art neural models trained on Google AudioSet. We compare how much attack potency in terms of adversarial perturbation of size $\epsilon$ using different $L_p$ norms we would need to "deactivate" the victim model. Using adversarial noise to ablate multimodal models, we are able to provide insights into what is the best potential fusion strategy to balance the model parameters/accuracy and robustness trade-off and distinguish the robust features versus the non-robust features that various neural networks model tend to learn.

cs.CV↗
arXiv2019

Adversarial Music: Real World Audio Adversary Against Wake-word Detection System

Voice Assistants (VAs) such as Amazon Alexa or Google Assistant rely on wake-word detection to respond to people's commands, which could potentially be vulnerable to audio adversarial examples. In this work, we target our attack on the wake-word detection system, jamming the model with some inconspicuous background music to deactivate the VAs while our audio adversary is present. We implemented an emulated wake-word detection system of Amazon Alexa based on recent publications. We validated our models against the real Alexa in terms of wake-word detection accuracy. Then we computed our audio adversaries with consideration of expectation over transform and we implemented our audio adversary with a differentiable synthesizer. Next, we verified our audio adversaries digitally on hundreds of samples of utterances collected from the real world. Our experiments show that we can effectively reduce the recognition F1 score of our emulated model from 93.4% to 11.0%. Finally, we tested our audio adversary over the air, and verified it works effectively against Alexa, reducing its F1 score from 92.5% to 11.0%.; We also verified that non-adversarial music does not disable Alexa as effectively as our music at the same sound level. To the best of our knowledge, this is the first real-world adversarial attack against a commercial-grade VA wake-word detection system. Our code and demo videos can be accessed at \url{https://www.junchengbillyli.com/AdversarialMusic}

cs.CR↗
arXiv2017

A Comparison of deep learning methods for environmental sound

Environmental sound detection is a challenging application of machine learning because of the noisy nature of the signal, and the small amount of (labeled) data that is typically available. This work thus presents a comparison of several state-of-the-art Deep Learning models on the IEEE challenge on Detection and Classification of Acoustic Scenes and Events (DCASE) 2016 challenge task and data, classifying sounds into one of fifteen common indoor and outdoor acoustic scenes, such as bus, cafe, car, city center, forest path, library, train, etc. In total, 13 hours of stereo audio recordings are available, making this one of the largest datasets available. We perform experiments on six sets of features, including standard Mel-frequency cepstral coefficients (MFCC), Binaural MFCC, log Mel-spectrum and two different large- scale temporal pooling features extracted using OpenSMILE. On these features, we apply five models: Gaussian Mixture Model (GMM), Deep Neural Network (DNN), Recurrent Neural Network (RNN), Convolutional Deep Neural Net- work (CNN) and i-vector. Using the late-fusion approach, we improve the performance of the baseline 72.5% by 15.6% in 4-fold Cross Validation (CV) avg. accuracy and 11% in test accuracy, which matches the best result of the DCASE 2016 challenge. With large feature sets, deep neural network models out- perform traditional methods and achieve the best performance among all the studied methods. Consistent with other work, the best performing single model is the non-temporal DNN model, which we take as evidence that sounds in the DCASE challenge do not exhibit strong temporal dynamics.

cs.SD↗