Proton dissociation constants (pKa) are critical for functional molecule discovery and molecular modeling. Building on iBonD, the largest experimental pKa database established, we and other researchers have developed several methods including machine-learning-based empirical prediction and high-accuracy energy calculations. Despite this foundation, the rapid augmentation of high-quality pKa data remains fundamentally constrained. As part of this work, we performed large-scale regression-based pKa prediction on unlabeled molecular datasets using a collection of extensively optimized machine-learning models. The results indicate that, since the feature distributions of unlabeled molecular datasets, the pKa data distribution approximates normality, with extreme scarcity of tail-region samples. Although such augmentation is highly valuable for improving overall data availability and predictive modeling, it remains insufficient for efficiently discovering molecules with broad-spectrum pKa properties. To address this, we explore the targeted generation of molecules with sparse pKa properties from the vast chemical space. Given that traditional continuous latent space VAE-RNN methods for molecular generation suffer from insufficient stability and fail to demonstrate clear advantages in complementing sparse data, we design and implement a quantum-assisted sparse-pKa molecular generation. Feasibility is validated on a simulated quantum annealer, and superior extreme-value sampling is further achieved on physical coherent Ising machines (CIMs). (to be continued)
https://arxiv.org/abs/2606.17077
Multivariate time-series data often exhibit complex temporal dependencies, irregular sampling, and heterogeneous dynamics across multiple time scales, making accurate sequence modeling particularly challenging. Traditional recurrent neural networks (RNNs), such as Long Short-Term Memory (LSTM) networks, operate in discrete time and may struggle to effectively capture continuous and irregular temporal behaviors. Liquid Neural Networks (LNNs) address some of these limitations through continuous-time dynamics, but standard LNN architectures typically rely on a single dynamical system, limiting their ability to model heterogeneous temporal patterns. To address these challenges, we propose a Multi-Rate Mixture-of-Experts (MR-MoE) framework built on top of Liquid Neural Networks. In the proposed architecture, multiple LNN-based experts operate at distinct time scales, enabling the model to explicitly separate fast-changing dynamics from slow-evolving temporal trends. A gating network further enables adaptive expert specialization based on input conditions. In addition, we incorporate both feature-level and temporal attention mechanisms to improve robustness, interpretability, and long-range dependency modeling. Feature-level attention suppresses noisy or irrelevant variables, while temporal attention selectively focuses on informative historical states. We evaluate the proposed framework on a complex multivariate time-series prediction task and compare it against strong baselines, including LSTM, monolithic LNN, and standard MoE models. Experimental results demonstrate that the proposed MR-MoE framework consistently achieves improved AUROC and AUPRC performance while maintaining favorable computational efficiency. These results highlight the effectiveness of combining continuous-time dynamics, multi-scale expert decomposition, and adaptive attention mechanisms for time-series modeling.
https://arxiv.org/abs/2606.12240
Generative AI emulators are increasingly used in scientific domains where we already have strong theory, benchmarks, and physical intuition. This raises a central evaluation and interpretability question: when a foundation-style model can reproduce known continuum dynamics, what internal mechanism supports that behavior, is the internal behaviour consistent with known physics, and how does it relate to where the emulator succeeds or fails? We investigate a cross-domain foundation model for continuum dynamics, Walrus by Polymathic, using mechanistic interpretability guided by physical principles. We apply a sparse autoencoder (SAE) to probe a selected layer, and address the practical challenge of triaging a large feature set (over 20,000) using enstrophy as a physically grounded metric. As a deliberately simple testbed, we focus on shear flow and compare feature recruitment across multiple shear-flow setups, i.e. parameter values in the numerical simulation. Across setups we find evidence of piecewise consistency, with subsets of features recurring in similar roles, but this structure is intermittent and does not map cleanly onto standard physical decompositions. In parallel, direct comparisons between numerical simulation and the emulator reveal systematic output-level discrepancies, including regimes where energy/structures become too diffuse or too localized. We connect parts of these discrepancies to changes in specific SAE feature usage. Our work highlights open questions for scientific foundation models: how to robustly prioritize mechanistically meaningful features, how to separate stable structure from analysis artifacts (including single-layer and SAE limitations), and how to use established benchmarks to decide when "different" internal representations are genuinely informative rather than merely effective.
https://arxiv.org/abs/2606.11657
Accurate loss reserving is foundational to insurer solvency, yet accelerating climate driven catastrophes systematically violate the stability assumptions on which traditional actuarial methods depend. This white paper presents a research program testing whether Long Short Term Memory (LSTM) neural networks can detect and adapt to these structural breaks faster and more accurately than Chain Ladder, Bornhuetter Ferguson, and Cape Cod methods. Using 15 plus years of regulatory development triangle data from Florida and Louisiana, enriched with NOAA hurricane intensity indices and sea surface temperatures, we hypothesize a targeted improvement of 15, 20% in reserve accuracy for catastrophe exposed years, a threshold grounded both in the prior neural network reserving literature and in the formal convergence results developed here. Beyond empirical validation, we develop a theoretical framework grounding LSTM structural break detection in probabilistic terms, providing formal performance guarantees that compensate for the limited number of catastrophe events in the test period. We document the research design, methodology, expected contributions, and a candid assessment of limitations.
https://arxiv.org/abs/2606.11463
Recent developments in brain recording are driving a demand for machine learning tools capable of decoding the latent structure of large populations of neurons. In this paper, we provide a comprehensive survey that outlines the trajectory of Latent Variable Models (LVMs) from early state-space models to more recent deep generative models. We organize the literature into three closely related domains: (1) Single-Region Latent Dynamics, which includes models such as linear dynamical systems to more complex dynamics represented by Recurrent Neural Networks (RNNs) and Neural Ordinary Differential Equations (ODEs); (2) Multi-Region Communication, which employs probabilistic as well as subspace methods to study how information is transferred across different brain areas considering synaptic propagation delays and network connectivity; and (3) Behavior-Aligned Modeling, which seeks to disentangle neural activity related to task performance from other internal states via supervised or contrastive learning. This survey also includes large-scale neural foundation models, such as Transformers and diffusion models, that rely on large-scale pre-training for optimal performance across subjects. Finally, we conclude and discuss benchmarks, evaluation criteria, and open challenges, such as the ability to identify causal links or directionality of communication, to facilitate future research for bridging interpretable brain dynamics with reliable neural decoding.
https://arxiv.org/abs/2606.10530
The recent receptance weighted key value (RWKV) model combines RNN-style recurrence, offering a linear-complexity alternative to Transformers' quadratic self-attention for modeling global dependencies. However, when directly applied to point clouds, RWKV, originally developed for sequential text, struggles to capture local geometric structures and model spatial dependencies effectively. To address this, we propose the \textbf{P-RWKV} block, which bridges the gap between sequence modeling and irregular 3D geometry while preserving the efficiency advantages of RWKV. It consists of a Local Perception Expansion (LPE) component to expand contextual perception along the spatio-temporal sequence and a Spatial Context Enhancement (SCE) component to strengthen spatial awareness. To validate the effectiveness of P-RWKV for point cloud understanding, we construct PointER, a single-modality self-supervised representation learning framework whose encoder is composed of stacked P-RWKV blocks. Furthermore, we extend P-RWKV to a cross-modality setting and integrate the proposed core sub-modules into multiple architectures, demonstrating strong plug-and-play flexibility and architectural generality. Extensive experiments show that the P-RWKV block and its key sub-modules achieve competitive performance across various tasks with lower computational cost and inference latency. Code will be released upon acceptance.
https://arxiv.org/abs/2606.10395
Criticality has been proposed as a key organizing principle in biological neural systems, yet its origin and relevance in artificial neural networks remain unclear. We analyze hidden-state dynamics in trained long short-term memory (LSTM) networks and show that small networks near their optimal training epochs (steps) exhibit scale-free avalanche statistics and branching parameters close to unity, indicative of near-critical dynamics, while larger models remain subcritical. To explain the coexistence of subcritical branching with robust $1/f^{\beta}$ noise, we introduce a mixture branching process framework that links heterogeneous branching dynamics to long-range temporal correlations. These results identify critical-like behavior in LSTMs as an emergent, capacity-dependent dynamical regime.
https://arxiv.org/abs/2606.10384
Speech Emotion Recognition (SER) aims to identify a speaker's emotional state from audio signals. While recent advances in deep learning have significantly improved SER performance in Indo-European languages, Arabic SER remains underexplored and challenging due to dialectal diversity, limited annotated datasets, and the difficulty of modeling both local spectral cues and long-range temporal dependencies. To address these limitations, this study investigates whether hybrid architectures that jointly model spatial and contextual information can improve emotion recognition in Arabic speech. We propose and evaluate a comparative framework involving three architectures: a CNN-LSTM model, a CNN-Transformer model, and a fine-tuned wav2vec 2.0 model. The first two models leverage MFCC and spectrogram-based representations, while wav2vec 2.0 operates directly on raw audio through self-supervised representations. Experiments conducted on the EYASE and BAVED datasets demonstrate that the proposed CNN-Transformer architecture significantly outperforms the other models, achieving an accuracy of 98.1 percent. This result highlights the effectiveness of combining convolutional feature extraction with Transformer-based global context modeling. The main contribution of this work lies in providing a systematic comparison of hybrid and self-supervised approaches for Arabic SER, and in demonstrating that CNN-Transformer architectures offer a robust solution for capturing both spectral and long-range dependencies in low-resource and dialectally diverse settings.
https://arxiv.org/abs/2606.10278
Parkinson's disease (PD) is a progressive neurodegenerative disorder that frequently causes speech impairments associated with hypokinetic dysarthria. As speech production relies on the precise coordination of complex neuromuscular mechanisms, speech analysis has emerged as a promising non-invasive and cost-effective biomarker for early PD detection. Recent deep learning approaches have shown encouraging results; however, most existing methods rely on a single speech representation, potentially overlooking complementary pathological information encoded across different feature spaces. In this work, we propose a multi-branch deep learning framework for automatic PD detection from speech. Each recording is segmented into 5-second chunks and represented using three complementary modalities: Log-Mel spectrograms, MFCCs, and HuBERT embeddings extracted from raw waveforms. The spectrograms are processed using a pre-trained ResNet-18 encoder, MFCC sequences are modeled through a BiLSTM network, and raw speech is encoded using a pre-trained HuBERT model. To effectively integrate these heterogeneous representations, we introduce a context-guided cross-modal attention mechanism that dynamically weights temporal HuBERT embeddings according to the global acoustic context derived from the spectrogram and MFCC branches. Experiments conducted on the publicly available Spanish PC-GITA corpus under strict speaker-independent 5-fold cross-validation demonstrate the effectiveness of the proposed approach. The proposed architecture achieves an accuracy of 91.51%, an F1-score of 91.24%, and an AUC of 95.97%. Furthermore, ablation studies confirm the contribution of both the proposed context-guided cross-modal attention mechanism and the integration of complementary speech representations. These findings highlight the potential of heterogeneous speech modeling for robust and clinically reliable PD detection.
https://arxiv.org/abs/2606.09271
Multirotors are widely used in applications ranging from surveillance to precision agriculture, yet conventional designs remain limited by their under-actuation. Tilt-rotor configurations overcome this limitation by enabling full actuation. This paper investigates neural-network-based control strategies for a fully actuated tilt-rotor system with four thrust-vectoring inputs. Our work is structured in two parts. First, we deliberately present a negative result by evaluating a direct input-output control approach. In this method, multilayer perceptrons (MLPs), long short-term memory (LSTM) networks, and transformer models are trained to map system states and their desired values directly to control signals. We show that this strategy fails to stabilize the system, highlighting the inherent difficulty of applying direct input-output learning to highly unstable plants. Second, as the main contribution, we propose a neural-network-enhanced sliding mode controller (SMC). The method decomposes the system dynamics into input-independent and input-dependent components, with the former learned from a small dataset using lightweight networks, thereby reducing real-time computational demands. Moreover, the proposed method can be trained using flight logs collected from low-performance controllers, and the resulting dynamic model learned from real-world data can be used in simulation. We further compare MLP- and LSTM-based implementations under model uncertainties and external disturbances, demonstrating the robustness and effectiveness of the proposed approach; in particular, the controller with the LSTM plant dynamics predictor achieves superior performance to its MLP-based counterpart while also exhibiting lower runtime.
https://arxiv.org/abs/2606.08714
Long-horizon maritime trajectory prediction is important for shipping management, logistics planning, and maritime risk analysis, yet month-level forecasting remains insufficiently studied. Existing deep learning methods mainly focus on short- and mid-term coordinate extrapolation and often struggle to preserve route feasibility and destination correctness over extended horizons. This paper investigates joint long-horizon vessel trajectory and destination forecasting with reasoning-capable large language models, and develops a Maritime LLM post-training framework based on Reinforcement Learning with Verifiable Reward (RLVR). An AIS-based benchmark is constructed with 60-day historical trajectories and 30-day forecasting horizons, where trajectories are converted into semantic textual representations for RL prompt construction. RLVR aligns LLMs with maritime forecasting objectives by enforcing physical validity, providing early-weighted trajectory supervision, and evaluating destination correctness through hierarchical matching and curriculum learning. Experimental results show that RLVR-trained LLMs substantially improve over zero-shot LLMs and representative deep learning baselines, especially on destination-related metrics. Among the evaluated RLVR-trained variants, 4B LLMs achieve the best overall performance, suggesting that reward-compatible optimization and task-specific capacity matching are more important than simply using larger 8B or 14B LLMs. The results also show that LSTM remains a strong deep learning baseline under limited fine-tuning data, while Transformer-style spatio-temporal models typically require larger datasets and richer structured inputs. Overall, this work advances semantic, verifier-aligned maritime forecasting for operational decision support.
https://arxiv.org/abs/2606.08633
Generative robot policies fail unpredictably at deployment: they hesitate at critical moments, drift off-task, or commit to unrecoverable actions. Existing online failure detectors either require white-box access to policy internals or add runtime overhead through resampling and observation-side signals. Our empirical analysis shows that emitted action chunks themselves already carry strong predictive signal for impending failures in generative robot policies. Motivated by this observation, we introduce ActProbe, a lightweight, pure action-space detector that uses two compact signals available from a single forward pass: Temporal Consistency Error (TCE) between consecutive action chunks and Action Chunk Magnitude (ACM) of the current chunk. ActProbe maps these signals to per-step failure probabilities with a task-conditioned LSTM-MLP architecture. Across a diverse suite of generative robot policies and benchmarks, ActProbe raises alerts before failures become visually recognizable, improving the accuracy (F1)-timeliness Pareto frontier of failure detection by an average hypervolume gain of +12.7% over both internal- and external-feature baselines, with a +9.0% early-detection ROC-AUC lead on unseen tasks. ActProbe further transfers to deployment, predicting failures on unseen real-robot pick tasks and accelerating RL fine-tuning (PPO) with 2.9x fewer environment interactions.
https://arxiv.org/abs/2606.08508
The coffee supply chain is one of the most complex agri-food networks, marked by geographically dispersed production, multi-tier coordination, and high sensitivity to quality and freshness. While sustainability and digitalization have gained attention, demand forecasting, optimization, and traceability are often treated separately. This study presents a two-phase integrated framework. First, a hybrid CNN-LSTM model is used for demand forecasting. On the public Coffee Chain Sales dataset with chronological 70/15/15 splitting, the model achieves MAE of 22.87 and R^2 of 0.90, outperforming the best deep learning benchmark by ~12% and classical methods by over 30%. In the second phase, the forecasted demand feeds a tri-objective mixed-integer linear programming (MILP) model that jointly minimizes cost, minimizes carbon emissions, and maximizes product freshness in a multi-period, multimodal, closed-loop supply chain with circular recovery. Freshness is modeled via exponential decay based on inventory age. Using the epsilon-constraint method, 25 Pareto solutions are obtained. Sensitivity and policy analyses show that balanced sustainability policies can reduce emissions by 22.4% with only a 9.9% cost increase while maintaining near-optimal freshness. Keywords: Coffee supply chain; Deep learning; Demand forecasting; Multi-objective optimization; Circular economy; CNN-LSTM; Mixed-integer linear programming.
https://arxiv.org/abs/2606.08314
Sequence learning is dominated by Transformers and parallelizable recurrent neural networks (RNNs) such as state-space models, yet learning long-term dependencies remains challenging, and state-of-the-art designs trade power consumption for performance. The Bistable Memory Recurrent Unit (BMRU) was introduced to enable hardware-software co-design of ultra-low power RNNs: quantized states with hysteresis provide persistent memory while mapping directly to analog primitives. However, BMRU performance lags behind parallelizable RNNs on complex sequential tasks. In this paper, we identify gradient blocking during state updates as a key limitation and propose a cumulative update formulation that restores gradient flow while preserving persistent memory, creating skip-connections through time. This leads to the Cumulative Memory Recurrent Unit (CMRU) and its relaxed variant, the $\alpha$CMRU. Experiments show that the cumulative formulation dramatically improves convergence stability and reduces initialization sensitivity. The CMRU and $\alpha$CMRU match or outperform Linear Recurrent Units (LRUs) and minimal Gated Recurrent Units (minGRUs) across diverse benchmarks at small model sizes, with particular advantages on tasks requiring discrete long-range retention, while the CMRU retains quantized states, persistent memory, and noise-resilient dynamics essential for analog implementation.
https://arxiv.org/abs/2605.11855
This paper investigates multi-degrees of freedom (DoF) joint kinematics estimation under partially observed surface electromyography (sEMG), where only a subset of task-relevant muscles can be measured due to anatomical inaccessibility or sensor constraints. A novel musculoskeletal neural network (MSK-NN) is proposed to estimate multi-DoF joint angles while simultaneously inferring activations for both measured and unmeasured muscles. MSK-NN consists of a CNN-based muscle activation estimator and an embedded MSK forward dynamics module, forming a fully differentiable architecture. Unlike existing hybrid neural frameworks that require additional biomechanical labels (e.g., muscle-tendon forces, joint torques), MSK-NN is trained without direct supervision of internal biomechanical variables. A composite physics-physiology loss is designed by incorporating a joint kinematics loss, a data-driven muscle synergy loss, and an anatomy-guided trend loss. The proposed method is evaluated on two-DoF wrist kinematics estimation across three rhythmic motions with unconstrained speed and amplitude, and one random motion. Compared with CNN, Bi-LSTM, CNN-LSTM, and PET baselines, MSK-NN achieves lower normalized root mean square error (NRMSE) and higher coefficient of determination (R2), especially for the random motion. More importantly, the optimized MSK parameters remain within physiological limits, and the estimated activation of an input-excluded muscle exhibits strong temporal agreement with its recorded sEMG envelope, demonstrating the capability of musculoskeletal (MSK)-NN to recover physiologically plausible activations.
https://arxiv.org/abs/2606.07476
We analyse error patterns of raw waveform acoustic models on TIMIT phone recognition beyond the overall phone error rate (PER). PER is decomposed across three broad phonetic class (BPC) categorisations, and confusion matrices are constructed from substitution errors. Our models combine parametric (SincNet, Sinc2Net) or non-parametric CNNs with Bidirectional LSTMs, achieving 13.9%/15.3% PER on Dev/Test, the best reported results for raw waveform models on TIMIT. Transfer learning from WSJ reduces PER to 11.3%/12.3%, surpassing the Filterbank baseline. Per-BPC analysis reveals that BLSTM layers benefit transition-dependent classes most, while WSJ transfer learning improves consonants roughly three times more than vowels. Confusion patterns are consistent across raw waveform and Filterbank systems, indicating that the dominant confusions reflect inherent phonetic similarities.
https://arxiv.org/abs/2606.07030
Training recurrent neural networks (RNNs) requires assigning credit across long sequences of computations. Standard backpropagation through time (BPTT) addresses this problem poorly: it is sequential in time, limiting parallelism, and suffers from vanishing or exploding gradients, making long-range associations difficult to learn. We propose Supervised Memory Training (SMT), a method for training nonlinear RNNs that sidesteps recurrent credit propagation entirely by reducing RNN training to supervised learning on one-step memory transition labels $(m_t, x_{t+1}) \rightarrow m_{t+1}$. SMT acquires these memory labels by training a Transformer-based encoder on a predictive state objective--retaining only information from the past necessary to predict the future. By decoupling what to remember from how to update memory, SMT enables time-parallel RNN training with a stable $O(1)$ length gradient path between any two tokens--without ever unrolling the RNN. We find that SMT outperforms BPTT when pretraining various RNN architectures on tasks like language modeling and pixel sequence modeling. SMT enables nonlinear RNNs to better capture long-range dependencies and train in parallel, potentially unlocking the scaling of models that build temporal abstractions of past experience.
https://arxiv.org/abs/2606.06479
We present ProSarc, an audio-only framework that detects sarcasm by modelling temporal prosodic incongruity, that is, the mismatch between local prosodic dynamics and the utterance-level emotional baseline. Dual encoding paths, a Global Emotion Encoder and a Temporal Prosody Encoder (BiLSTM + multi-head attention), feed a Prosodic Incongruity Analyzer that produces a scalar incongruity score for classification. Monte Carlo dropout provides uncertainty estimates, and an attention-based mechanism localises sarcastic onset without frame-level labels. ProSarc outperforms prior audio-only methods on MUStARD++ (F1=75.3) and generalises to spontaneous (PodSarc, F1=62.9) and cross-lingual speech (MuSaG, F1=65.6). Ten-run validation confirms the contribution of incongruity modelling (Wilcoxon p=0.002, Cohen's d=1.51). Human evaluation shows that model uncertainty tracks perceptual ambiguity and predicted onsets align with human-annotated temporal windows.
https://arxiv.org/abs/2606.06168
Ultra-short-term solar irradiance prediction is critical for photovoltaic system dispatch and power grid stability. Existing approaches suffer from three key shortcomings: single time-series models cannot capture the spatial dynamics of clouds under complex conditions, standard convolutions inadequately represent multi-scale cloud features, and fixed low-frequency compensation strategies fail to adapt to different prediction steps. To address these issues, this proposes a multi-source data fusion model for ultra-short-term irradiance prediction. The model first employs InceptionNeXt to extract multi-scale, multi-directional spatial features from ground-based cloud images. A step-adaptive low-frequency compensation unit is then introduced to dynamically modulate global low-frequency information based on the prediction step. Eventually, the enhanced image features are combined with meteorological time-series features, and a TempAttnLSTM network captures global temporal dependencies for multi-step prediction. Experiments on the public NREL dataset and practical photovoltaic stations in Shandong illustrate the effectiveness of the proposed method compared with several state-of-the-art approaches.
https://arxiv.org/abs/2606.06102
With the rapid proliferation of IoT devices, security concerns have dramatically escalated and intrusion detection systems have become critical for protecting networked environments. This paper presents an improved CNN-LSTM based intrusion detection model that combines multi-class classification, dataset integration, and temporal feature learning to enhance detection performance in IoT networks. Using network traffic data, the proposed approach is evaluated on intrusion detection tasks and achieves an accuracy of approximately 97%. Experimental results demonstrate that the model effectively detects multiple attack categories while maintaining stable training and validation performance. The integration of convolutional and recurrent neural network components enables the framework to capture both spatial and temporal characteristics of network traffic, improving overall intrusion detection capability in IoT environments.
https://arxiv.org/abs/2606.05776