Daily Papers

Achieving a balance between computational speed, prediction accuracy, and universal applicability in molecular simulations has been a persistent challenge. This paper presents substantial advancements in the TorchMD-Net software, a pivotal step forward in the shift from conventional force fields to neural network-based potentials. The evolution of TorchMD-Net into a more comprehensive and versatile framework is highlighted, incorporating cutting-edge architectures such as TensorNet. This transformation is achieved through a modular design approach, encouraging customized applications within the scientific community. The most notable enhancement is a significant improvement in computational efficiency, achieving a very remarkable acceleration in the computation of energy and forces for TensorNet models, with performance gains ranging from 2-fold to 10-fold over previous iterations. Other enhancements include highly optimized neighbor search algorithms that support periodic boundary conditions and the smooth integration with existing molecular dynamics frameworks. Additionally, the updated version introduces the capability to integrate physical priors, further enriching its application spectrum and utility in research. The software is available at https://github.com/torchmd/torchmd-net.

Objective: Target identification in brain-computer interface (BCI) spellers refers to the electroencephalogram (EEG) classification for predicting the target character that the subject intends to spell. When the visual stimulus of each character is tagged with a distinct frequency, the EEG records steady-state visually evoked potentials (SSVEP) whose spectrum is dominated by the harmonics of the target frequency. In this setting, we address the target identification and propose a novel deep neural network (DNN) architecture. Method: The proposed DNN processes the multi-channel SSVEP with convolutions across the sub-bands of harmonics, channels, time, and classifies at the fully connected layer. We test with two publicly available large scale (the benchmark and BETA) datasets consisting of in total 105 subjects with 40 characters. Our first stage training learns a global model by exploiting the statistical commonalities among all subjects, and the second stage fine tunes to each subject separately by exploiting the individualities. Results: Our DNN achieves impressive information transfer rates (ITRs) on both datasets, 265.23 bits/min and 196.59 bits/min, respectively, with only 0.4 seconds of stimulation. The code is available for reproducibility at https://github.com/osmanberke/Deep-SSVEP-BCI. Conclusion: The presented DNN strongly outperforms the state-of-the-art techniques as our accuracy and ITR rates are the highest ever reported performance results on these datasets. Significance: Due to its unprecedentedly high speller ITRs and flawless applicability to general SSVEP systems, our technique has great potential in various biomedical engineering settings of BCIs such as communication, rehabilitation and control.

Neural network (NN) potentials promise highly accurate molecular dynamics (MD) simulations within the computational complexity of classical MD force fields. However, when applied outside their training domain, NN potential predictions can be inaccurate, increasing the need for Uncertainty Quantification (UQ). Bayesian modeling provides the mathematical framework for UQ, but classical Bayesian methods based on Markov chain Monte Carlo (MCMC) are computationally intractable for NN potentials. By training graph NN potentials for coarse-grained systems of liquid water and alanine dipeptide, we demonstrate here that scalable Bayesian UQ via stochastic gradient MCMC (SG-MCMC) yields reliable uncertainty estimates for MD observables. We show that cold posteriors can reduce the required training data size and that for reliable UQ, multiple Markov chains are needed. Additionally, we find that SG-MCMC and the Deep Ensemble method achieve comparable results, despite shorter training and less hyperparameter tuning of the latter. We show that both methods can capture aleatoric and epistemic uncertainty reliably, but not systematic uncertainty, which needs to be minimized by adequate modeling to obtain accurate credible intervals for MD observables. Our results represent a step towards accurate UQ that is of vital importance for trustworthy NN potential-based MD simulations required for decision-making in practice.

Accurate prediction of protein-ligand binding affinities is crucial in drug discovery, particularly during hit-to-lead and lead optimization phases, however, limitations in ligand force fields continue to impact prediction accuracy. In this work, we validate relative binding free energy (RBFE) accuracy using neural network potentials (NNPs) for the ligands. We utilize a novel NNP model, AceForce 1.0, based on the TensorNet architecture for small molecules that broadens the applicability to diverse drug-like compounds, including all important chemical elements and supporting charged molecules. Using established benchmarks, we show overall improved accuracy and correlation in binding affinity predictions compared with GAFF2 for molecular mechanics and ANI2-x for NNPs. Slightly less accuracy but comparable correlations with OPLS4. We also show that we can run the NNP simulations at 2 fs timestep, at least two times larger than previous NNP models, providing significant speed gains. The results show promise for further evolutions of free energy calculations using NNPs while demonstrating its practical use already with the current generation. The code and NNP model are publicly available for research use.

Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability of their applications. Neural network potentials (NNPs) are a promising alternative to quantum chemistry methods, but they require large and diverse datasets for training. This work presents a new dataset and benchmark called nabla^2DFT that is based on the nablaDFT. It contains twice as much molecular structures, three times more conformations, new data types and tasks, and state-of-the-art models. The dataset includes energies, forces, 17 molecular properties, Hamiltonian and overlap matrices, and a wavefunction object. All calculations were performed at the DFT level (omegaB97X-D/def2-SVP) for each conformation. Moreover, nabla^2DFT is the first dataset that contains relaxation trajectories for a substantial number of drug-like molecules. We also introduce a novel benchmark for evaluating NNPs in molecular property prediction, Hamiltonian prediction, and conformational optimization tasks. Finally, we propose an extendable framework for training NNPs and implement 10 models within it.

Adapting to concept drift is a challenging task in machine learning, which is usually tackled using incremental learning techniques that periodically re-fit a learning model leveraging newly available data. A primary limitation of these techniques is their reliance on substantial amounts of data for retraining. The necessity of acquiring fresh data introduces temporal delays prior to retraining, potentially rendering the models inaccurate if a sudden concept drift occurs in-between two consecutive retrainings. In communication networks, such issue emerges when performing traffic forecasting following a~failure event: post-failure re-routing may induce a drastic shift in distribution and pattern of traffic data, thus requiring a timely model adaptation. In this work, we address this challenge for the problem of traffic forecasting and propose an approach that exploits adaptive learning algorithms, namely, liquid neural networks, which are capable of self-adaptation to abrupt changes in data patterns without requiring any retraining. Through extensive simulations of failure scenarios, we compare the predictive performance of our proposed approach to that of a reference method based on incremental learning. Experimental results show that our proposed approach outperforms incremental learning-based methods in situations where the shifts in traffic patterns are drastic.

The simulation of large-scale systems with complex electron interactions remains one of the greatest challenges for the atomistic modeling of materials. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate ab-initio molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are essential to study many technologically relevant phenomena, such as reactions, ion migrations, phase transformations, and degradation. In this work, we present the Crystal Hamiltonian Graph neural Network (CHGNet) as a novel machine-learning interatomic potential (MLIP), using a graph-neural-network-based force field to model a universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses, and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory static and relaxation trajectories of sim 1.5 million inorganic structures. The explicit inclusion of magnetic moments enables CHGNet to learn and accurately represent the orbital occupancy of electrons, enhancing its capability to describe both atomic and electronic degrees of freedom. We demonstrate several applications of CHGNet in solid-state materials, including charge-informed molecular dynamics in Li_xMnO_2, the finite temperature phase diagram for Li_xFePO_4 and Li diffusion in garnet conductors. We critically analyze the significance of including charge information for capturing appropriate chemistry, and we provide new insights into ionic systems with additional electronic degrees of freedom that can not be observed by previous MLIPs.

As the number of seismic sensors grows, it is becoming increasingly difficult for analysts to pick seismic phases manually and comprehensively, yet such efforts are fundamental to earthquake monitoring. Despite years of improvements in automatic phase picking, it is difficult to match the performance of experienced analysts. A more subtle issue is that different seismic analysts may pick phases differently, which can introduce bias into earthquake locations. We present a deep-neural-network-based arrival-time picking method called "PhaseNet" that picks the arrival times of both P and S waves. Deep neural networks have recently made rapid progress in feature learning, and with sufficient training, have achieved super-human performance in many applications. PhaseNet uses three-component seismic waveforms as input and generates probability distributions of P arrivals, S arrivals, and noise as output. We engineer PhaseNet such that peaks in probability provide accurate arrival times for both P and S waves, and have the potential to increase the number of S-wave observations dramatically over what is currently available. This will enable both improved locations and improved shear wave velocity models. PhaseNet is trained on the prodigious available data set provided by analyst-labeled P and S arrival times from the Northern California Earthquake Data Center. The dataset we use contains more than seven million waveform samples extracted from over thirty years of earthquake recordings. We demonstrate that PhaseNet achieves much higher picking accuracy and recall rate than existing methods.

Neural network-based optimization and control methods, often referred to as black-box approaches, are increasingly gaining attention in energy and manufacturing systems, particularly in situations where first-principles models are either unavailable or inaccurate. However, their non-convex nature significantly slows down the optimization and control processes, limiting their application in real-time decision-making processes. To address this challenge, we propose a novel Input Convex Long Short-Term Memory (IC-LSTM) network to enhance the computational efficiency of neural network-based optimization. Through two case studies employing real-time neural network-based optimization for optimizing energy and chemical systems, we demonstrate the superior performance of IC-LSTM-based optimization in terms of runtime. Specifically, in a real-time optimization problem of a real-world solar photovoltaic energy system at LHT Holdings in Singapore, IC-LSTM-based optimization achieved at least 4-fold speedup compared to conventional LSTM-based optimization. These results highlight the potential of IC-LSTM networks to significantly enhance the efficiency of neural network-based optimization and control in practical applications. Source code is available at https://github.com/killingbear999/ICLSTM.

Foundation models, or large atomistic models (LAMs), aim to universally represent the ground-state potential energy surface (PES) of atomistic systems as defined by density functional theory (DFT). The scaling law is pivotal in the development of large models, suggesting that their generalizability in downstream tasks consistently improves with increased model size, expanded training datasets, and larger computational budgets. In this study, we present DPA3, a multi-layer graph neural network founded on line graph series (LiGS), designed explicitly for the era of LAMs. We demonstrate that the generalization error of the DPA3 model adheres to the scaling law. The scalability in the number of model parameters is attained by stacking additional layers within DPA3. Additionally, the model employs a dataset encoding mechanism that decouples the scaling of training data size from the model size within its multi-task training framework. When trained as problem-oriented potential energy models, the DPA3 model exhibits superior accuracy in the majority of benchmark cases, encompassing systems with diverse features, including molecules, bulk materials, surface and cluster catalysts, two-dimensional materials, and battery materials. When trained as a LAM on the OpenLAM-v1 dataset, the DPA-3.1-3M model exhibits state-of-the-art performance in the LAMBench benchmark suite for LAMs, demonstrating lowest overall zero-shot generalization error across 17 downstream tasks from a broad spectrum of research domains. This performance suggests superior accuracy as an out-of-the-box potential model, requiring minimal fine-tuning data for downstream scientific applications.

Context-sensitive two-point layer 5 pyramidal cells (L5PCs) were discovered as long ago as 1999. However, the potential of this discovery to provide useful neural computation has yet to be demonstrated. Here we show for the first time how a transformative L5PCs-driven deep neural network (DNN), termed the multisensory cooperative computing (MCC) architecture, can effectively process large amounts of heterogeneous real-world audio-visual (AV) data, using far less energy compared to best available 'point' neuron-driven DNNs. A novel highly-distributed parallel implementation on a Xilinx UltraScale+ MPSoC device estimates energy savings up to 245759 times 50000 muJ (i.e., 62% less than the baseline model in a semi-supervised learning setup) where a single synapse consumes 8e^{-5}muJ. In a supervised learning setup, the energy-saving can potentially reach up to 1250x less (per feedforward transmission) than the baseline model. The significantly reduced neural activity in MCC leads to inherently fast learning and resilience against sudden neural damage. This remarkable performance in pilot experiments demonstrates the embodied neuromorphic intelligence of our proposed cooperative L5PC that receives input from diverse neighbouring neurons as context to amplify the transmission of most salient and relevant information for onward transmission, from overwhelmingly large multimodal information utilised at the early stages of on-chip training. Our proposed approach opens new cross-disciplinary avenues for future on-chip DNN training implementations and posits a radical shift in current neuromorphic computing paradigms.

We investigate applying audio manipulations using pretrained neural network-based autoencoders as an alternative to traditional signal processing methods, since the former may provide greater semantic or perceptual organization. To establish the potential of this approach, we first establish if representations from these models encode information about manipulations. We carry out experiments and produce visualizations using representations from two different pretrained autoencoders. Our findings indicate that, while some information about audio manipulations is encoded, this information is both limited and encoded in a non-trivial way. This is supported by our attempts to visualize these representations, which demonstrated that trajectories of representations for common manipulations are typically nonlinear and content dependent, even for linear signal manipulations. As a result, it is not yet clear how these pretrained autoencoders can be used to manipulate audio signals, however, our results indicate this may be due to the lack of disentanglement with respect to common audio manipulations.

Recent neural network-based wave functions have achieved state-of-the-art accuracies in modeling ab-initio ground-state potential energy surface. However, these networks can only solve different spatial arrangements of the same set of atoms. To overcome this limitation, we present Graph-learned orbital embeddings (Globe), a neural network-based reparametrization method that can adapt neural wave functions to different molecules. Globe learns representations of local electronic structures that generalize across molecules via spatial message passing by connecting molecular orbitals to covalent bonds. Further, we propose a size-consistent wave function Ansatz, the Molecular orbital network (Moon), tailored to jointly solve Schr\"odinger equations of different molecules. In our experiments, we find Moon converging in 4.5 times fewer steps to similar accuracy as previous methods or to lower energies given the same time. Further, our analysis shows that Moon's energy estimate scales additively with increased system sizes, unlike previous work where we observe divergence. In both computational chemistry and machine learning, we are the first to demonstrate that a single wave function can solve the Schr\"odinger equation of molecules with different atoms jointly.

Virtual Analog (VA) modeling aims to simulate the behavior of hardware circuits via algorithms to replicate their tone digitally. Dynamic Range Compressor (DRC) is an audio processing module that controls the dynamics of a track by reducing and amplifying the volumes of loud and quiet sounds, which is essential in music production. In recent years, neural-network-based VA modeling has shown great potential in producing high-fidelity models. However, due to the lack of data quantity and diversity, their generalization ability in different parameter settings and input sounds is still limited. To tackle this problem, we present Diff-SSL-G-Comp, the first large-scale and diverse dataset for modeling the SSL 500 G-Bus Compressor. Specifically, we manually collected 175 unmastered songs from the Cambridge Multitrack Library. We recorded the compressed audio in 220 parameter combinations, resulting in an extensive 2528-hour dataset with diverse genres, instruments, tempos, and keys. Moreover, to facilitate the use of our proposed dataset, we conducted benchmark experiments in various open-sourced black-box and grey-box models, as well as white-box plugins. We also conducted ablation studies in different data subsets to illustrate the effectiveness of improved data diversity and quantity. The dataset and demos are on our project page: http://www.yichenggu.com/DiffSSLGComp/.

AI for partial differential equations (PDEs) has garnered significant attention, particularly with the emergence of Physics-informed neural networks (PINNs). The recent advent of Kolmogorov-Arnold Network (KAN) indicates that there is potential to revisit and enhance the previously MLP-based PINNs. Compared to MLPs, KANs offer interpretability and require fewer parameters. PDEs can be described in various forms, such as strong form, energy form, and inverse form. While mathematically equivalent, these forms are not computationally equivalent, making the exploration of different PDE formulations significant in computational physics. Thus, we propose different PDE forms based on KAN instead of MLP, termed Kolmogorov-Arnold-Informed Neural Network (KINN). We systematically compare MLP and KAN in various numerical examples of PDEs, including multi-scale, singularity, stress concentration, nonlinear hyperelasticity, heterogeneous, and complex geometry problems. Our results demonstrate that KINN significantly outperforms MLP in terms of accuracy and convergence speed for numerous PDEs in computational solid mechanics, except for the complex geometry problem. This highlights KINN's potential for more efficient and accurate PDE solutions in AI for PDEs.

An accurate solar wind speed model is important for space weather predictions, catastrophic event warnings, and other issues concerning solar wind - magnetosphere interaction. In this work, we construct a model based on convolutional neural network (CNN) and Potential Field Source Surface (PFSS) magnetograms, considering a solar wind source surface of R_{rm SS}=2.5R_odot, aiming to predict the solar wind speed at the Lagrange 1 (L1) point of the Sun-Earth system. The input of our model consists of four Potential Field Source Surface (PFSS) magnetograms at R_{rm SS}, which are 7, 6, 5, and 4 days before the target epoch. Reduced magnetograms are used to promote the model's efficiency. We use the Global Oscillation Network Group (GONG) photospheric magnetograms and the potential field extrapolation model to generate PFSS magnetograms at the source surface. The model provides predictions of the continuous test dataset with an averaged correlation coefficient (CC) of 0.52 and a root mean square error (RMSE) of 80.8 km/s in an eight-fold validation training scheme with the time resolution of the data as small as one hour. The model also has the potential to forecast high speed streams of the solar wind, which can be quantified with a general threat score of 0.39.

In the context of electroencephalogram (EEG)-based driver drowsiness recognition, it is still challenging to design a calibration-free system, since EEG signals vary significantly among different subjects and recording sessions. Many efforts have been made to use deep learning methods for mental state recognition from EEG signals. However, existing work mostly treats deep learning models as black-box classifiers, while what have been learned by the models and to which extent they are affected by the noise in EEG data are still underexplored. In this paper, we develop a novel convolutional neural network combined with an interpretation technique that allows sample-wise analysis of important features for classification. The network has a compact structure and takes advantage of separable convolutions to process the EEG signals in a spatial-temporal sequence. Results show that the model achieves an average accuracy of 78.35% on 11 subjects for leave-one-out cross-subject drowsiness recognition, which is higher than the conventional baseline methods of 53.40%-72.68% and state-of-the-art deep learning methods of 71.75%-75.19%. Interpretation results indicate the model has learned to recognize biologically meaningful features from EEG signals, e.g., Alpha spindles, as strong indicators of drowsiness across different subjects. In addition, we also explore reasons behind some wrongly classified samples with the interpretation technique and discuss potential ways to improve the recognition accuracy. Our work illustrates a promising direction on using interpretable deep learning models to discover meaningful patterns related to different mental states from complex EEG signals.

Artificial Intelligence is present in the generation and distribution of culture. How do artists exploit neural networks? What impact do these algorithms have on artistic practice? Through a practice-based research methodology, this paper explores the potentials and limits of current AI technology, more precisely deep neural networks, in the context of image, text, form and translation of semiotic spaces. In a relatively short time, the generation of high-resolution images and 3D objects has been achieved. There are models, like CLIP and text2mesh, that do not need the same kind of media input as the output; we call them translation models. Such a twist contributes toward creativity arousal, which manifests itself in art practice and feeds back to the developers' pipeline. Yet again, we see how artworks act as catalysts for technology development. Those creative scenarios and processes are enabled not solely by AI models, but by the hard work behind implementing these new technologies. AI does not create a 'push-a-button' masterpiece but requires a deep understanding of the technology behind it, and a creative and critical mindset. Thus, AI opens new avenues for inspiration and offers novel tool sets, and yet again the question of authorship is asked.

Acid mine drainage (AMD) is one of the common environmental problems in the coal mining industry that was formed by the oxidation of sulfide minerals in the overburden or waste rock. The prediction of acid generation through AMD is important to do in overburden management and planning the post-mining land use. One of the methods used to predict AMD is a lab-scale kinetic test to determine the rate of acid formation over time using representative samples in the field. However, this test requires a long-time procedure and large amount of chemical reagents lead to inefficient cost. On the other hand, there is potential for machine learning to learn the pattern behind the lab-scale kinetic test data. This study describes an approach to use artificial neural network (ANN) modeling to predict the result from lab-scale kinetic tests. Various ANN model is used based on 83 weeks experiments of lab-scale kinetic tests with 100\% potential acid-forming rock. The model approaches the monitoring of pH, ORP, conductivity, TDS, sulfate, and heavy metals (Fe and Mn). The overall Nash-Sutcliffe Efficiency (NSE) obtained in this study was 0.99 on training and validation data, indicating a strong correlation and accurate prediction compared to the actual lab-scale kinetic tests data. This show the ANN ability to learn patterns, trends, and seasonality from past data for accurate forecasting, thereby highlighting its significant contribution to solving AMD problems. This research is also expected to establish the foundation for a new approach to predict AMD, with time efficient, accurate, and cost-effectiveness in future applications.

This paper addresses a multi-echelon inventory management problem with a complex network topology where deriving optimal ordering decisions is difficult. Deep reinforcement learning (DRL) has recently shown potential in solving such problems, while designing the neural networks in DRL remains a challenge. In order to address this, a DRL model is developed whose Q-network is based on radial basis functions. The approach can be more easily constructed compared to classic DRL models based on neural networks, thus alleviating the computational burden of hyperparameter tuning. Through a series of simulation experiments, the superior performance of this approach is demonstrated compared to the simple base-stock policy, producing a better policy in the multi-echelon system and competitive performance in the serial system where the base-stock policy is optimal. In addition, the approach outperforms current DRL approaches.

Estimating the 6-DoF pose of a rigid object from a single RGB image is a crucial yet challenging task. Recent studies have shown the great potential of dense correspondence-based solutions, yet improvements are still needed to reach practical deployment. In this paper, we propose a novel pose estimation algorithm named CheckerPose, which improves on three main aspects. Firstly, CheckerPose densely samples 3D keypoints from the surface of the 3D object and finds their 2D correspondences progressively in the 2D image. Compared to previous solutions that conduct dense sampling in the image space, our strategy enables the correspondence searching in a 2D grid (i.e., pixel coordinate). Secondly, for our 3D-to-2D correspondence, we design a compact binary code representation for 2D image locations. This representation not only allows for progressive correspondence refinement but also converts the correspondence regression to a more efficient classification problem. Thirdly, we adopt a graph neural network to explicitly model the interactions among the sampled 3D keypoints, further boosting the reliability and accuracy of the correspondences. Together, these novel components make CheckerPose a strong pose estimation algorithm. When evaluated on the popular Linemod, Linemod-O, and YCB-V object pose estimation benchmarks, CheckerPose clearly boosts the accuracy of correspondence-based methods and achieves state-of-the-art performances. Code is available at https://github.com/RuyiLian/CheckerPose.

Quantum computing holds great potential for advancing the limitations of machine learning algorithms to handle higher dimensions of data and reduce overall training parameters in deep learning (DL) models. This study uses a trainable variational quantum circuit (VQC) on a gate-based quantum computing model to investigate the potential for quantum benefit in a model-free reinforcement learning problem. Through a comprehensive investigation and evaluation of the current model and capabilities of quantum computers, we designed and trained a novel hybrid quantum neural network based on the latest Qiskit and PyTorch framework. We compared its performance with a full-classical CNN with and without an incorporated VQC. Our research provides insights into the potential of deep quantum learning to solve a maze problem and, potentially, other reinforcement learning problems. We conclude that reinforcement learning problems can be practical with reasonable training epochs. Moreover, a comparative study of full-classical and hybrid quantum neural networks is discussed to understand these two approaches' performance, advantages, and disadvantages to deep-Q learning problems, especially on larger-scale maze problems larger than 4x4.

The Generative Pre-trained Transformer (GPT) represents a notable breakthrough in the domain of natural language processing, which is propelling us toward the development of machines that can understand and communicate using language in a manner that closely resembles that of humans. GPT is based on the transformer architecture, a deep neural network designed for natural language processing tasks. Due to their impressive performance on natural language processing tasks and ability to effectively converse, GPT have gained significant popularity among researchers and industrial communities, making them one of the most widely used and effective models in natural language processing and related fields, which motivated to conduct this review. This review provides a detailed overview of the GPT, including its architecture, working process, training procedures, enabling technologies, and its impact on various applications. In this review, we also explored the potential challenges and limitations of a GPT. Furthermore, we discuss potential solutions and future directions. Overall, this paper aims to provide a comprehensive understanding of GPT, enabling technologies, their impact on various applications, emerging challenges, and potential solutions.

In this work, we present the ChemNLP library that can be used for 1) curating open access datasets for materials and chemistry literature, developing and comparing traditional machine learning, transformers and graph neural network models for 2) classifying and clustering texts, 3) named entity recognition for large-scale text-mining, 4) abstractive summarization for generating titles of articles from abstracts, 5) text generation for suggesting abstracts from titles, 6) integration with density functional theory dataset for identifying potential candidate materials such as superconductors, and 7) web-interface development for text and reference query. We primarily use the publicly available arXiv and Pubchem datasets but the tools can be used for other datasets as well. Moreover, as new models are developed, they can be easily integrated in the library. ChemNLP is available at the websites: https://github.com/usnistgov/chemnlp and https://jarvis.nist.gov/jarvischemnlp.

Microsaccades are small, involuntary eye movements vital for visual perception and neural processing. Traditional microsaccade studies typically use eye trackers or frame-based analysis, which, while precise, are costly and limited in scalability and temporal resolution. Event-based sensing offers a high-speed, low-latency alternative by capturing fine-grained spatiotemporal changes efficiently. This work introduces a pioneering event-based microsaccade dataset to support research on small eye movement dynamics in cognitive computing. Using Blender, we render high-fidelity eye movement scenarios and simulate microsaccades with angular displacements from 0.5 to 2.0 degrees, divided into seven distinct classes. These are converted to event streams using v2e, preserving the natural temporal dynamics of microsaccades, with durations ranging from 0.25 ms to 2.25 ms. We evaluate the dataset using Spiking-VGG11, Spiking-VGG13, and Spiking-VGG16, and propose Spiking-VGG16Flow, an optical-flow-enhanced variant implemented in SpikingJelly. The models achieve around 90 percent average accuracy, successfully classifying microsaccades by angular displacement, independent of event count or duration. These results demonstrate the potential of spiking neural networks for fine motion recognition and establish a benchmark for event-based vision research. The dataset, code, and trained models will be publicly available at https://waseemshariff126.github.io/microsaccades/ .

Sampling-based algorithms, which eliminate ''unimportant'' computations during forward and/or back propagation (BP), offer potential solutions to accelerate neural network training. However, since sampling introduces approximations to training, such algorithms may not consistently maintain accuracy across various tasks. In this work, we introduce a variance-controlled adaptive sampling (VCAS) method designed to accelerate BP. VCAS computes an unbiased stochastic gradient with fine-grained layerwise importance sampling in data dimension for activation gradient calculation and leverage score sampling in token dimension for weight gradient calculation. To preserve accuracy, we control the additional variance by learning the sample ratio jointly with model parameters during training. We assessed VCAS on multiple fine-tuning and pre-training tasks in both vision and natural language domains. On all the tasks, VCAS can preserve the original training loss trajectory and validation accuracy with an up to 73.87% FLOPs reduction of BP and 49.58% FLOPs reduction of the whole training process. The implementation is available at https://github.com/thu-ml/VCAS .

The canonical deep learning approach for learning requires computing a gradient term at each layer by back-propagating the error signal from the output towards each learnable parameter. Given the stacked structure of neural networks, where each layer builds on the representation of the layer below, this approach leads to hierarchical representations. More abstract features live on the top layers of the model, while features on lower layers are expected to be less abstract. In contrast to this, we introduce a new learning method named NoProp, which does not rely on either forward or backwards propagation. Instead, NoProp takes inspiration from diffusion and flow matching methods, where each layer independently learns to denoise a noisy target. We believe this work takes a first step towards introducing a new family of gradient-free learning methods, that does not learn hierarchical representations -- at least not in the usual sense. NoProp needs to fix the representation at each layer beforehand to a noised version of the target, learning a local denoising process that can then be exploited at inference. We demonstrate the effectiveness of our method on MNIST, CIFAR-10, and CIFAR-100 image classification benchmarks. Our results show that NoProp is a viable learning algorithm which achieves superior accuracy, is easier to use and computationally more efficient compared to other existing back-propagation-free methods. By departing from the traditional gradient based learning paradigm, NoProp alters how credit assignment is done within the network, enabling more efficient distributed learning as well as potentially impacting other characteristics of the learning process.

Nuclei detection and segmentation in hematoxylin and eosin-stained (H&E) tissue images are important clinical tasks and crucial for a wide range of applications. However, it is a challenging task due to nuclei variances in staining and size, overlapping boundaries, and nuclei clustering. While convolutional neural networks have been extensively used for this task, we explore the potential of Transformer-based networks in this domain. Therefore, we introduce a new method for automated instance segmentation of cell nuclei in digitized tissue samples using a deep learning architecture based on Vision Transformer called CellViT. CellViT is trained and evaluated on the PanNuke dataset, which is one of the most challenging nuclei instance segmentation datasets, consisting of nearly 200,000 annotated Nuclei into 5 clinically important classes in 19 tissue types. We demonstrate the superiority of large-scale in-domain and out-of-domain pre-trained Vision Transformers by leveraging the recently published Segment Anything Model and a ViT-encoder pre-trained on 104 million histological image patches - achieving state-of-the-art nuclei detection and instance segmentation performance on the PanNuke dataset with a mean panoptic quality of 0.50 and an F1-detection score of 0.83. The code is publicly available at https://github.com/TIO-IKIM/CellViT

EEG-based neural networks, pivotal in medical diagnosis and brain-computer interfaces, face significant intellectual property (IP) risks due to their reliance on sensitive neurophysiological data and resource-intensive development. Current watermarking methods, particularly those using abstract trigger sets, lack robust authentication and fail to address the unique challenges of EEG models. This paper introduces a cryptographic wonder filter-based watermarking framework tailored for EEG-based neural networks. Leveraging collision-resistant hashing and public-key encryption, the wonder filter embeds the watermark during training, ensuring minimal distortion (leq 5% drop in EEG task accuracy) and high reliability (100\% watermark detection). The framework is rigorously evaluated against adversarial attacks, including fine-tuning, transfer learning, and neuron pruning. Results demonstrate persistent watermark retention, with classification accuracy for watermarked states remaining above 90\% even after aggressive pruning, while primary task performance degrades faster, deterring removal attempts. Piracy resistance is validated by the inability to embed secondary watermarks without severe accuracy loss ( >10% in EEGNet and CCNN models). Cryptographic hashing ensures authentication, reducing brute-force attack success probabilities. Evaluated on the DEAP dataset across models (CCNN, EEGNet, TSception), the method achieves >99.4% null-embedding accuracy, effectively eliminating false positives. By integrating wonder filters with EEG-specific adaptations, this work bridges a critical gap in IP protection for neurophysiological models, offering a secure, tamper-proof solution for healthcare and biometric applications. The framework's robustness against adversarial modifications underscores its potential to safeguard sensitive EEG models while maintaining diagnostic utility.

The nexus of quantum computing and machine learning - quantum machine learning - offers the potential for significant advancements in chemistry. This review specifically explores the potential of quantum neural networks on gate-based quantum computers within the context of drug discovery. We discuss the theoretical foundations of quantum machine learning, including data encoding, variational quantum circuits, and hybrid quantum-classical approaches. Applications to drug discovery are highlighted, including molecular property prediction and molecular generation. We provide a balanced perspective, emphasizing both the potential benefits and the challenges that must be addressed.

This article aims to investigate how circuit-based hybrid Quantum Convolutional Neural Networks (QCNNs) can be successfully employed as image classifiers in the context of remote sensing. The hybrid QCNNs enrich the classical architecture of CNNs by introducing a quantum layer within a standard neural network. The novel QCNN proposed in this work is applied to the Land Use and Land Cover (LULC) classification, chosen as an Earth Observation (EO) use case, and tested on the EuroSAT dataset used as reference benchmark. The results of the multiclass classification prove the effectiveness of the presented approach, by demonstrating that the QCNN performances are higher than the classical counterparts. Moreover, investigation of various quantum circuits shows that the ones exploiting quantum entanglement achieve the best classification scores. This study underlines the potentialities of applying quantum computing to an EO case study and provides the theoretical and experimental background for futures investigations.

Prior works on event-based optical flow estimation have investigated several gradient-based learning methods to train neural networks for predicting optical flow. However, they do not utilize the fast data rate of event data streams and rely on a spatio-temporal representation constructed from a collection of events over a fixed period of time (often between two grayscale frames). As a result, optical flow is only evaluated at a frequency much lower than the rate data is produced by an event-based camera, leading to a temporally sparse optical flow estimation. To predict temporally dense optical flow, we cast the problem as a sequential learning task and propose a training methodology to train sequential networks for continuous prediction on an event stream. We propose two types of networks: one focused on performance and another focused on compute efficiency. We first train long-short term memory networks (LSTMs) on the DSEC dataset and demonstrated 10x temporally dense optical flow estimation over existing flow estimation approaches. The additional benefit of having a memory to draw long temporal correlations back in time results in a 19.7% improvement in flow prediction accuracy of LSTMs over similar networks with no memory elements. We subsequently show that the inherent recurrence of spiking neural networks (SNNs) enables them to learn and estimate temporally dense optical flow with 31.8% lesser parameters than LSTM, but with a slightly increased error. This demonstrates potential for energy-efficient implementation of fast optical flow prediction using SNNs.

This paper presents a new methodology to alleviate the fundamental trade-off between accuracy and latency in spiking neural networks (SNNs). The approach involves decoding confidence information over time from the SNN outputs and using it to develop a decision-making agent that can dynamically determine when to terminate each inference. The proposed method, Dynamic Confidence, provides several significant benefits to SNNs. 1. It can effectively optimize latency dynamically at runtime, setting it apart from many existing low-latency SNN algorithms. Our experiments on CIFAR-10 and ImageNet datasets have demonstrated an average 40% speedup across eight different settings after applying Dynamic Confidence. 2. The decision-making agent in Dynamic Confidence is straightforward to construct and highly robust in parameter space, making it extremely easy to implement. 3. The proposed method enables visualizing the potential of any given SNN, which sets a target for current SNNs to approach. For instance, if an SNN can terminate at the most appropriate time point for each input sample, a ResNet-50 SNN can achieve an accuracy as high as 82.47% on ImageNet within just 4.71 time steps on average. Unlocking the potential of SNNs needs a highly-reliable decision-making agent to be constructed and fed with a high-quality estimation of ground truth. In this regard, Dynamic Confidence represents a meaningful step toward realizing the potential of SNNs.

Accurately predicting the criticalness of ICU patients (such as in-ICU mortality risk) is vital for early intervention in critical care. However, conventional models often treat each patient in isolation and struggle to exploit the relational structure in Electronic Health Records (EHR). We propose a Similarity-Based Self-Construct Graph Model (SBSCGM) that dynamically builds a patient similarity graph from multi-modal EHR data, and a HybridGraphMedGNN architecture that operates on this graph to predict patient mortality and a continuous criticalness score. SBSCGM uses a hybrid similarity measure (combining feature-based and structural similarities) to connect patients with analogous clinical profiles in real-time. The HybridGraphMedGNN integrates Graph Convolutional Network (GCN), GraphSAGE, and Graph Attention Network (GAT) layers to learn robust patient representations, leveraging both local and global graph patterns. In experiments on 6,000 ICU stays from the MIMIC-III dataset, our model achieves state-of-the-art performance (AUC-ROC 0.94) outperforming baseline classifiers and single-type GNN models. We also demonstrate improved precision/recall and show that the attention mechanism provides interpretable insights into model predictions. Our framework offers a scalable and interpretable solution for critical care risk prediction, with potential to support clinicians in real-world ICU deployment.

Document AI aims to automatically analyze documents by leveraging natural language processing and computer vision techniques. One of the major tasks of Document AI is document layout analysis, which structures document pages by interpreting the content and spatial relationships of layout, image, and text. This task can be image-centric, wherein the aim is to identify and label various regions such as authors and paragraphs, or text-centric, where the focus is on classifying individual words in a document. Although there are increasingly sophisticated methods for improving layout analysis, doubts remain about the extent to which their findings can be generalized to a broader context. Specifically, prior work developed systems based on very different architectures, such as transformer-based, graph-based, and CNNs. However, no work has mentioned the effectiveness of these models in a comparative analysis. Moreover, while language-independent Document AI models capable of knowledge transfer have been developed, it remains to be investigated to what degree they can effectively transfer knowledge. In this study, we aim to fill these gaps by conducting a comparative evaluation of state-of-the-art models in document layout analysis and investigating the potential of cross-lingual layout analysis by utilizing machine translation techniques.

Graph-based learning has emerged as a transformative approach for modeling complex relationships across diverse domains, yet its potential in wireless security remains largely unexplored. In this work, we introduce the first application of graph-based learning for jamming source localization, addressing the imminent threat of jamming attacks in wireless networks. Unlike geometric optimization techniques that struggle under environmental uncertainties and dense interference, we reformulate localization as an inductive graph regression task. Our approach integrates structured node representations that encode local and global signal aggregation, ensuring spatial coherence and adaptive signal fusion. To enhance robustness, we incorporate an attention-based graph neural network that adaptively refines neighborhood influence and introduces a confidence-guided estimation mechanism that dynamically balances learned predictions with domain-informed priors. We evaluate our approach under complex radio frequency environments with varying sampling densities and signal propagation conditions, conducting comprehensive ablation studies on graph construction, feature selection, and pooling strategies. Results demonstrate that our novel graph-based learning framework significantly outperforms established localization baselines, particularly in challenging scenarios with sparse and obfuscated signal information. Code is available at [https://github.com/daniaherzalla/gnn-jamming-source-localization](https://github.com/daniaherzalla/gnn-jamming-source-localization).

Recent advances in artificial intelligence (AI), specifically in computer vision (CV) and deep learning (DL), have created opportunities for novel systems in many fields. In the last few years, deep learning applications have demonstrated impressive results not only in fields such as autonomous driving and robotics, but also in the field of medicine, where they have, in some cases, even exceeded human-level performance. However, despite the huge potential, adoption of deep learning-based methods is still slow in many areas, especially in veterinary medicine, where we haven't been able to find any research papers using modern convolutional neural networks (CNNs) in medical image processing. We believe that using deep learning-based medical imaging can enable more accurate, faster and less expensive diagnoses in veterinary medicine. In order to do so, however, these methods have to be accessible to everyone in this field, not just to computer scientists. To show the potential of this technology, we present results on a real-world task in veterinary medicine that is usually done manually: feline reticulocyte percentage. Using an open source Keras implementation of the Single-Shot MultiBox Detector (SSD) model architecture and training it on only 800 labeled images, we achieve an accuracy of 98.7% at predicting the correct number of aggregate reticulocytes in microscope images of cat blood smears. The main motivation behind this paper is to show not only that deep learning can approach or even exceed human-level performance on a task like this, but also that anyone in the field can implement it, even without a background in computer science.

Transformer-based models dominate NLP tasks like sentiment analysis, machine translation, and claim verification. However, their massive computational demands and lack of interpretability pose challenges for real-world applications requiring efficiency and transparency. In this work, we explore Graph Neural Networks (GNNs) and Hyperbolic Graph Neural Networks (HGNNs) as lightweight yet effective alternatives for Environmental Claim Detection, reframing it as a graph classification problem. We construct dependency parsing graphs to explicitly model syntactic structures, using simple word embeddings (word2vec) for node features with dependency relations encoded as edge features. Our results demonstrate that these graph-based models achieve comparable or superior performance to state-of-the-art transformers while using 30x fewer parameters. This efficiency highlights the potential of structured, interpretable, and computationally efficient graph-based approaches.

AI systems frequently exhibit and amplify social biases, including gender bias, leading to harmful consequences in critical areas. This study introduces a novel encoder-decoder approach that leverages model gradients to learn a single monosemantic feature neuron encoding gender information. We show that our method can be used to debias transformer-based language models, while maintaining other capabilities. We demonstrate the effectiveness of our approach across multiple encoder-only based models and highlight its potential for broader applications.

Spiking neural networks (SNNs) offer both compelling potential advantages, including energy efficiency and low latencies and challenges including the non-differentiable nature of event spikes. Much of the initial research in this area has converted deep neural networks to equivalent SNNs, but this conversion approach potentially negates some of the advantages of SNN-based approaches developed from scratch. One promising area for high-performance SNNs is template matching and image recognition. This research introduces the first high-performance SNN for the Visual Place Recognition (VPR) task: given a query image, the SNN has to find the closest match out of a list of reference images. At the core of this new system is a novel assignment scheme that implements a form of ambiguity-informed salience, by up-weighting single-place-encoding neurons and down-weighting "ambiguous" neurons that respond to multiple different reference places. In a range of experiments on the challenging Nordland, Oxford RobotCar, SPEDTest, Synthia, and St Lucia datasets, we show that our SNN achieves comparable VPR performance to state-of-the-art and classical techniques, and degrades gracefully in performance with an increasing number of reference places. Our results provide a significant milestone towards SNNs that can provide robust, energy-efficient, and low latency robot localization.

Inventory Routing Problem (IRP) is a crucial challenge in supply chain management as it involves optimizing efficient route selection while considering the uncertainty of inventory demand planning. To solve IRPs, usually a two-stage approach is employed, where demand is predicted using machine learning techniques first, and then an optimization algorithm is used to minimize routing costs. Our experiment shows machine learning models fall short of achieving perfect accuracy because inventory levels are influenced by the dynamic business environment, which, in turn, affects the optimization problem in the next stage, resulting in sub-optimal decisions. In this paper, we formulate and propose a decision-focused learning-based approach to solving real-world IRPs. This approach directly integrates inventory prediction and routing optimization within an end-to-end system potentially ensuring a robust supply chain strategy.

Equivariant Graph Neural Networks (EGNNs) have emerged as a promising approach in Multi-Agent Reinforcement Learning (MARL), leveraging symmetry guarantees to greatly improve sample efficiency and generalization. However, real-world environments often exhibit inherent asymmetries arising from factors such as external forces, measurement inaccuracies, or intrinsic system biases. This paper introduces Partially Equivariant Graph NeUral Networks (PEnGUiN), a novel architecture specifically designed to address these challenges. We formally identify and categorize various types of partial equivariance relevant to MARL, including subgroup equivariance, feature-wise equivariance, regional equivariance, and approximate equivariance. We theoretically demonstrate that PEnGUiN is capable of learning both fully equivariant (EGNN) and non-equivariant (GNN) representations within a unified framework. Through extensive experiments on a range of MARL problems incorporating various asymmetries, we empirically validate the efficacy of PEnGUiN. Our results consistently demonstrate that PEnGUiN outperforms both EGNNs and standard GNNs in asymmetric environments, highlighting their potential to improve the robustness and applicability of graph-based MARL algorithms in real-world scenarios.

Robotic odour source localization (OSL) is a critical capability for autonomous systems operating in complex environments. However, current OSL methods often suffer from ambiguities, particularly when robots misattribute odours to incorrect objects due to limitations in olfactory datasets and sensor resolutions. To address this challenge, we introduce a novel machine learning method using diffusion-based molecular generation to enhance odour localization accuracy that can be used by itself or with automated olfactory dataset construction pipelines with vision-language models (VLMs) This generative process of our diffusion model expands the chemical space beyond the limitations of both current olfactory datasets and the training data of VLMs, enabling the identification of potential odourant molecules not previously documented. The generated molecules can then be more accurately validated using advanced olfactory sensors which emulate human olfactory recognition through electronic sensor arrays. By integrating visual analysis, language processing, and molecular generation, our framework enhances the ability of olfaction-vision models on robots to accurately associate odours with their correct sources, thereby improving navigation and decision-making through better sensor selection for a target compound. Our methodology represents a foundational advancement in the field of artificial olfaction, offering a scalable solution to the challenges posed by limited olfactory data and sensor ambiguities.

Spiking Neural Networks (SNNs) are well known as a promising energy-efficient alternative to conventional artificial neural networks. Subject to the preconceived impression that SNNs are sparse firing, the analysis and optimization of inherent redundancy in SNNs have been largely overlooked, thus the potential advantages of spike-based neuromorphic computing in accuracy and energy efficiency are interfered. In this work, we pose and focus on three key questions regarding the inherent redundancy in SNNs. We argue that the redundancy is induced by the spatio-temporal invariance of SNNs, which enhances the efficiency of parameter utilization but also invites lots of noise spikes. Further, we analyze the effect of spatio-temporal invariance on the spatio-temporal dynamics and spike firing of SNNs. Then, motivated by these analyses, we propose an Advance Spatial Attention (ASA) module to harness SNNs' redundancy, which can adaptively optimize their membrane potential distribution by a pair of individual spatial attention sub-modules. In this way, noise spike features are accurately regulated. Experimental results demonstrate that the proposed method can significantly drop the spike firing with better performance than state-of-the-art SNN baselines. Our code is available in https://github.com/BICLab/ASA-SNN.

The Spiking Neural Network (SNN) has attracted more and more attention recently. It adopts binary spike signals to transmit information. Benefitting from the information passing paradigm of SNNs, the multiplications of activations and weights can be replaced by additions, which are more energy-efficient. However, its ``Hard Reset" mechanism for the firing activity would ignore the difference among membrane potentials when the membrane potential is above the firing threshold, causing information loss. Meanwhile, quantifying the membrane potential to 0/1 spikes at the firing instants will inevitably introduce the quantization error thus bringing about information loss too. To address these problems, we propose to use the ``Soft Reset" mechanism for the supervised training-based SNNs, which will drive the membrane potential to a dynamic reset potential according to its magnitude, and Membrane Potential Rectifier (MPR) to reduce the quantization error via redistributing the membrane potential to a range close to the spikes. Results show that the SNNs with the ``Soft Reset" mechanism and MPR outperform their vanilla counterparts on both static and dynamic datasets.

Neural Radiance Fields (NeRFs) have demonstrated the remarkable potential of neural networks to capture the intricacies of 3D objects. By encoding the shape and color information within neural network weights, NeRFs excel at producing strikingly sharp novel views of 3D objects. Recently, numerous generalizations of NeRFs utilizing generative models have emerged, expanding its versatility. In contrast, Gaussian Splatting (GS) offers a similar render quality with faster training and inference as it does not need neural networks to work. It encodes information about the 3D objects in the set of Gaussian distributions that can be rendered in 3D similarly to classical meshes. Unfortunately, GS are difficult to condition since they usually require circa hundred thousand Gaussian components. To mitigate the caveats of both models, we propose a hybrid model Viewing Direction Gaussian Splatting (VDGS) that uses GS representation of the 3D object's shape and NeRF-based encoding of color and opacity. Our model uses Gaussian distributions with trainable positions (i.e. means of Gaussian), shape (i.e. covariance of Gaussian), color and opacity, and a neural network that takes Gaussian parameters and viewing direction to produce changes in the said color and opacity. As a result, our model better describes shadows, light reflections, and the transparency of 3D objects without adding additional texture and light components.

Since radiology reports needed for clinical practice and research are written and stored in free-text narrations, extraction of relative information for further analysis is difficult. In these circumstances, natural language processing (NLP) techniques can facilitate automatic information extraction and transformation of free-text formats to structured data. In recent years, deep learning (DL)-based models have been adapted for NLP experiments with promising results. Despite the significant potential of DL models based on artificial neural networks (ANN) and convolutional neural networks (CNN), the models face some limitations to implement in clinical practice. Transformers, another new DL architecture, have been increasingly applied to improve the process. Therefore, in this study, we propose a transformer-based fine-grained named entity recognition (NER) architecture for clinical information extraction. We collected 88 abdominopelvic sonography reports in free-text formats and annotated them based on our developed information schema. The text-to-text transfer transformer model (T5) and Scifive, a pre-trained domain-specific adaptation of the T5 model, were applied for fine-tuning to extract entities and relations and transform the input into a structured format. Our transformer-based model in this study outperformed previously applied approaches such as ANN and CNN models based on ROUGE-1, ROUGE-2, ROUGE-L, and BLEU scores of 0.816, 0.668, 0.528, and 0.743, respectively, while providing an interpretable structured report.

While it is widely known that neural networks are universal approximators of continuous functions, a less known and perhaps more powerful result is that a neural network with a single hidden layer can approximate accurately any nonlinear continuous operator. This universal approximation theorem is suggestive of the potential application of neural networks in learning nonlinear operators from data. However, the theorem guarantees only a small approximation error for a sufficient large network, and does not consider the important optimization and generalization errors. To realize this theorem in practice, we propose deep operator networks (DeepONets) to learn operators accurately and efficiently from a relatively small dataset. A DeepONet consists of two sub-networks, one for encoding the input function at a fixed number of sensors x_i, i=1,dots,m (branch net), and another for encoding the locations for the output functions (trunk net). We perform systematic simulations for identifying two types of operators, i.e., dynamic systems and partial differential equations, and demonstrate that DeepONet significantly reduces the generalization error compared to the fully-connected networks. We also derive theoretically the dependence of the approximation error in terms of the number of sensors (where the input function is defined) as well as the input function type, and we verify the theorem with computational results. More importantly, we observe high-order error convergence in our computational tests, namely polynomial rates (from half order to fourth order) and even exponential convergence with respect to the training dataset size.

We propose a machine learning method to model molecular tensorial quantities, namely the magnetic anisotropy tensor, based on the Gaussian-moment neural-network approach. We demonstrate that the proposed methodology can achieve an accuracy of 0.3--0.4 cm^{-1} and has excellent generalization capability for out-of-sample configurations. Moreover, in combination with machine-learned interatomic potential energies based on Gaussian moments, our approach can be applied to study the dynamic behavior of magnetic anisotropy tensors and provide a unique insight into spin-phonon relaxation.

In the hospitality industry, understanding the factors that drive customer review ratings is critical for improving guest satisfaction and business performance. This work proposes ReviewGraph for Review Rating Prediction (RRP), a novel framework that transforms textual customer reviews into knowledge graphs by extracting (subject, predicate, object) triples and associating sentiment scores. Using graph embeddings (Node2Vec) and sentiment features, the framework predicts review rating scores through machine learning classifiers. We compare ReviewGraph performance with traditional NLP baselines (such as Bag of Words, TF-IDF, and Word2Vec) and large language models (LLMs), evaluating them in the HotelRec dataset. In comparison to the state of the art literature, our proposed model performs similar to their best performing model but with lower computational cost (without ensemble). While ReviewGraph achieves comparable predictive performance to LLMs and outperforms baselines on agreement-based metrics such as Cohen's Kappa, it offers additional advantages in interpretability, visual exploration, and potential integration into Retrieval-Augmented Generation (RAG) systems. This work highlights the potential of graph-based representations for enhancing review analytics and lays the groundwork for future research integrating advanced graph neural networks and fine-tuned LLM-based extraction methods. We will share ReviewGraph output and platform open-sourced on our GitHub page https://github.com/aaronlifenghan/ReviewGraph

An obstacle to artificial general intelligence is set by continual learning of multiple tasks of different nature. Recently, various heuristic tricks, both from machine learning and from neuroscience angles, were proposed, but they lack a unified theory ground. Here, we focus on continual learning in single-layered and multi-layered neural networks of binary weights. A variational Bayesian learning setting is thus proposed, where the neural networks are trained in a field-space, rather than gradient-ill-defined discrete-weight space, and furthermore, weight uncertainty is naturally incorporated, and modulates synaptic resources among tasks. From a physics perspective, we translate the variational continual learning into Franz-Parisi thermodynamic potential framework, where previous task knowledge acts as a prior and a reference as well. We thus interpret the continual learning of the binary perceptron in a teacher-student setting as a Franz-Parisi potential computation. The learning performance can then be analytically studied with mean-field order parameters, whose predictions coincide with numerical experiments using stochastic gradient descent methods. Based on the variational principle and Gaussian field approximation of internal preactivations in hidden layers, we also derive the learning algorithm considering weight uncertainty, which solves the continual learning with binary weights using multi-layered neural networks, and performs better than the currently available metaplasticity algorithm. Our proposed principled frameworks also connect to elastic weight consolidation, weight-uncertainty modulated learning, and neuroscience inspired metaplasticity, providing a theory-grounded method for the real-world multi-task learning with deep networks.

6D pose estimation of rigid objects is a long-standing and challenging task in computer vision. Recently, the emergence of deep learning reveals the potential of Convolutional Neural Networks (CNNs) to predict reliable 6D poses. Given that direct pose regression networks currently exhibit suboptimal performance, most methods still resort to traditional techniques to varying degrees. For example, top-performing methods often adopt an indirect strategy by first establishing 2D-3D or 3D-3D correspondences followed by applying the RANSAC-based PnP or Kabsch algorithms, and further employing ICP for refinement. Despite the performance enhancement, the integration of traditional techniques makes the networks time-consuming and not end-to-end trainable. Orthogonal to them, this paper introduces a fully learning-based object pose estimator. In this work, we first perform an in-depth investigation of both direct and indirect methods and propose a simple yet effective Geometry-guided Direct Regression Network (GDRN) to learn the 6D pose from monocular images in an end-to-end manner. Afterwards, we introduce a geometry-guided pose refinement module, enhancing pose accuracy when extra depth data is available. Guided by the predicted coordinate map, we build an end-to-end differentiable architecture that establishes robust and accurate 3D-3D correspondences between the observed and rendered RGB-D images to refine the pose. Our enhanced pose estimation pipeline GDRNPP (GDRN Plus Plus) conquered the leaderboard of the BOP Challenge for two consecutive years, becoming the first to surpass all prior methods that relied on traditional techniques in both accuracy and speed. The code and models are available at https://github.com/shanice-l/gdrnpp_bop2022.

This paper explores the potential of recurrent neural networks (RNNs) and other subquadratic architectures as competitive alternatives to transformer-based models in low-resource language modeling scenarios. We utilize HGRN2 (Qin et al., 2024), a recently proposed RNN-based architecture, and comparatively evaluate its effectiveness against transformer-based baselines and other subquadratic architectures (LSTM, xLSTM, Mamba). Our experimental results show that BABYHGRN, our HGRN2 language model, outperforms transformer-based models in both the 10M and 100M word tracks of the challenge, as measured by their performance on the BLiMP, EWoK, GLUE and BEAR benchmarks. Further, we show the positive impact of knowledge distillation. Our findings challenge the prevailing focus on transformer architectures and indicate the viability of RNN-based models, particularly in resource-constrained environments.

Recent research has demonstrated the potential of deep neural networks (DNNs) to accurately predict wildfire spread on a given day based upon high-dimensional explanatory data from a single preceding day, or from a time series of T preceding days. For the first time, we investigate a large number of existing data-driven wildfire modeling strategies under controlled conditions, revealing the best modeling strategies and resulting in models that achieve state-of-the-art (SOTA) accuracy for both single-day and multi-day input scenarios, as evaluated on a large public benchmark for next-day wildfire spread, termed the WildfireSpreadTS (WSTS) benchmark. Consistent with prior work, we found that models using time-series input obtained the best overall accuracy, suggesting this is an important future area of research. Furthermore, we create a new benchmark, WSTS+, by incorporating four additional years of historical wildfire data into the WSTS benchmark. Our benchmark doubles the number of unique years of historical data, expands its geographic scope, and, to our knowledge, represents the largest public benchmark for time-series-based wildfire spread prediction.

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein functions. Recent sequence representation learning methods based on Protein Language Models (PLMs) excel in sequence-based tasks, but their direct adaptation to tasks involving protein structures remains a challenge. In contrast, structure-based methods leverage 3D structural information with graph neural networks and geometric pre-training methods show potential in function prediction tasks, but still suffers from the limited number of available structures. To bridge this gap, our study undertakes a comprehensive exploration of joint protein representation learning by integrating a state-of-the-art PLM (ESM-2) with distinct structure encoders (GVP, GearNet, CDConv). We introduce three representation fusion strategies and explore different pre-training techniques. Our method achieves significant improvements over existing sequence- and structure-based methods, setting new state-of-the-art for function annotation. This study underscores several important design choices for fusing protein sequence and structure information. Our implementation is available at https://github.com/DeepGraphLearning/ESM-GearNet.

Neuromorphic spintronics combines two advanced fields in technology, neuromorphic computing and spintronics, to create brain-inspired, efficient computing systems that leverage the unique properties of the electron's spin. In this book chapter, we first introduce both fields - neuromorphic computing and spintronics and then make a case for neuromorphic spintronics. We discuss concrete examples of neuromorphic spintronics, including computing based on fluctuations, artificial neural networks, and reservoir computing, highlighting their potential to revolutionize computational efficiency and functionality.

Accurately predicting stock market movements remains a formidable challenge due to the inherent volatility and complex interdependencies among stocks. Although multi-scale Graph Neural Networks (GNNs) hold potential for modeling these relationships, they frequently neglect two key points: the subtle intra-attribute patterns within each stock affecting inter-stock correlation, and the biased attention to coarse- and fine-grained features during multi-scale sampling. To overcome these challenges, we introduce MS-HGFN (Multi-Scale Hierarchical Graph Fusion Network). The model features a hierarchical GNN module that forms dynamic graphs by learning patterns from intra-attributes and features from inter-attributes over different time scales, thus comprehensively capturing spatio-temporal dependencies. Additionally, a top-down gating approach facilitates the integration of multi-scale spatio-temporal features, preserving critical coarse- and fine-grained features without too much interference. Experiments utilizing real-world datasets from U.S. and Chinese stock markets demonstrate that MS-HGFN outperforms both traditional and advanced models, yielding up to a 1.4% improvement in prediction accuracy and enhanced stability in return simulations. The code is available at https://anonymous.4open.science/r/MS-HGFN.