Next activity prediction represents a fundamental challenge for optimizing business processes in service-oriented architectures such as microservices environments, distributed enterprise systems, and cloud-native platforms, which enables proactive resource allocation and dynamic service composition. Despite the prevalence of sequence-based methods, these approaches fail to capture non-sequential relationships that arise from parallel executions and conditional dependencies. Even though graph-based approaches address structural preservation, they suffer from homogeneous representations and static structures that apply uniform modeling strategies regardless of individual process complexity characteristics. To address these limitations, we introduce RLHGNN, a novel framework that transforms event logs into heterogeneous process graphs with three distinct edge types grounded in established process mining theory. Our approach creates four flexible graph structures by selectively combining these edges to accommodate different process complexities, and employs reinforcement learning formulated as a Markov Decision Process to automatically determine the optimal graph structure for each specific process instance. RLHGNN then applies heterogeneous graph convolution with relation-specific aggregation strategies to effectively predict the next activity. This adaptive methodology enables precise modeling of both sequential and non-sequential relationships in service interactions. Comprehensive evaluation on six real-world datasets demonstrates that RLHGNN consistently outperforms state-of-the-art approaches. Furthermore, it maintains an inference latency of approximately 1 ms per prediction, representing a highly practical solution suitable for real-time business process monitoring applications. The source code is available at https://github.com/Joker3993/RLHGNN.
Artificial Intelligence (AI) is accelerating the transformation of scientific research paradigms, not only enhancing research efficiency but also driving innovation. We introduce NovelSeek, a unified closed-loop multi-agent framework to conduct Autonomous Scientific Research (ASR) across various scientific research fields, enabling researchers to tackle complicated problems in these fields with unprecedented speed and precision. NovelSeek highlights three key advantages: 1) Scalability: NovelSeek has demonstrated its versatility across 12 scientific research tasks, capable of generating innovative ideas to enhance the performance of baseline code. 2) Interactivity: NovelSeek provides an interface for human expert feedback and multi-agent interaction in automated end-to-end processes, allowing for the seamless integration of domain expert knowledge. 3) Efficiency: NovelSeek has achieved promising performance gains in several scientific fields with significantly less time cost compared to human efforts. For instance, in reaction yield prediction, it increased from 27.6% to 35.4% in just 12 hours; in enhancer activity prediction, accuracy rose from 0.52 to 0.79 with only 4 hours of processing; and in 2D semantic segmentation, precision advanced from 78.8% to 81.0% in a mere 30 hours.
The effectiveness of Spatio-temporal Graph Neural Networks (STGNNs) in time-series applications is often limited by their dependence on fixed, hand-crafted input graph structures. Motivated by insights from the Topological Data Analysis (TDA) paradigm, of which real-world data exhibits multi-scale patterns, we construct several graphs using \textit{Persistent Homology Filtration} -- a mathematical framework describing the multiscale structural properties of data points. Then, we use the constructed graphs as an input to create an ensemble of Graph Neural Networks. The ensemble aggregates the signals from the individual learners via an attention-based routing mechanism, thus systematically encoding the inherent multiscale structures of data. Four different real-world experiments on seismic activity prediction and traffic forecasting (PEMS-BAY, METR-LA) demonstrate that our approach consistently outperforms single-graph baselines while providing interpretable insights.
Data-driven benchmarks have led to significant progress in key scientific modeling domains including weather and structural biology. Here, we introduce the Zebrafish Activity Prediction Benchmark (ZAPBench) to measure progress on the problem of predicting cellular-resolution neural activity throughout an entire vertebrate brain. The benchmark is based on a novel dataset containing 4d light-sheet microscopy recordings of over 70,000 neurons in a larval zebrafish brain, along with motion stabilized and voxel-level cell segmentations of these data that facilitate development of a variety of forecasting methods. Initial results from a selection of time series and volumetric video modeling approaches achieve better performance than naive baseline methods, but also show room for further improvement. The specific brain used in the activity recording is also undergoing synaptic-level anatomical mapping, which will enable future integration of detailed structural information into forecasting methods.
Current generative models for drug discovery primarily use molecular docking as an oracle to guide the generation of active compounds. However, such models are often not useful in practice because even compounds with high docking scores do not consistently show real-world experimental activity. More accurate methods for activity prediction exist, such as molecular dynamics based binding free energy calculations, but they are too computationally expensive to use in a generative model. To address this challenge, we propose Multi-Fidelity Latent space Active Learning (MF-LAL), a generative modeling framework that integrates a set of oracles with varying cost-accuracy tradeoffs. Using active learning, we train a surrogate model for each oracle and use these surrogates to guide generation of compounds with high predicted activity. Unlike previous approaches that separately learn the surrogate model and generative model, MF-LAL combines the generative and multi-fidelity surrogate models into a single framework, allowing for more accurate activity prediction and higher quality samples. Our experiments on two disease-relevant proteins show that MF-LAL produces compounds with significantly better binding free energy scores than other single and multi-fidelity approaches (~50% improvement in mean binding free energy score). The code is available at https://github.com/Rose-STL-Lab/MF-LAL.
Predictive process monitoring aims to support the execution of a process during runtime with various predictions about the further evolution of a process instance. In the last years a plethora of deep learning architectures have been established as state-of-the-art for different prediction targets, among others the transformer architecture. The transformer architecture is equipped with a powerful attention mechanism, assigning attention scores to each input part that allows to prioritize most relevant information leading to more accurate and contextual output. However, deep learning models largely represent a black box, i.e., their reasoning or decision-making process cannot be understood in detail. This paper examines whether the attention scores of a transformer based next-activity prediction model can serve as an explanation for its decision-making. We find that attention scores in next-activity prediction models can serve as explainers and exploit this fact in two proposed graph-based explanation approaches. The gained insights could inspire future work on the improvement of predictive business process models as well as enabling a neural network based mining of process models from event logs.
The process mining community has recently recognized the potential of large language models (LLMs) for tackling various process mining tasks. Initial studies report the capability of LLMs to support process analysis and even, to some extent, that they are able to reason about how processes work. This latter property suggests that LLMs could also be used to tackle process mining tasks that benefit from an understanding of process behavior. Examples of such tasks include (semantic) anomaly detection and next activity prediction, which both involve considerations of the meaning of activities and their inter-relations. In this paper, we investigate the capabilities of LLMs to tackle such semantics-aware process mining tasks. Furthermore, whereas most works on the intersection of LLMs and process mining only focus on testing these models out of the box, we provide a more principled investigation of the utility of LLMs for process mining, including their ability to obtain process mining knowledge post-hoc by means of in-context learning and supervised fine-tuning. Concretely, we define three process mining tasks that benefit from an understanding of process semantics and provide extensive benchmarking datasets for each of them. Our evaluation experiments reveal that (1) LLMs fail to solve challenging process mining tasks out of the box and when provided only a handful of in-context examples, (2) but they yield strong performance when fine-tuned for these tasks, consistently surpassing smaller, encoder-based language models.
End-to-end topological learning using 1-parameter persistence is well-known. We show that the framework can be enhanced using 2-parameter persistence by adopting a recently introduced 2-parameter persistence based vectorization technique called GRIL. We establish a theoretical foundation of differentiating GRIL producing D-GRIL. We show that D-GRIL can be used to learn a bifiltration function on standard benchmark graph datasets. Further, we exhibit that this framework can be applied in the context of bio-activity prediction in drug discovery.
Antibody-drug conjugate (ADC) has revolutionized the field of cancer treatment in the era of precision medicine due to their ability to precisely target cancer cells and release highly effective drug. Nevertheless, the realization of rational design of ADC is very difficult because the relationship between their structures and activities is difficult to understand. In the present study, we introduce a unified deep learning framework called ADCNet to help design potential ADCs. The ADCNet highly integrates the protein representation learning language model ESM-2 and small-molecule representation learning language model FG-BERT models to achieve activity prediction through learning meaningful features from antigen and antibody protein sequences of ADC, SMILES strings of linker and payload, and drug-antibody ratio (DAR) value. Based on a carefully designed and manually tailored ADC data set, extensive evaluation results reveal that ADCNet performs best on the test set compared to baseline machine learning models across all evaluation metrics. For example, it achieves an average prediction accuracy of 87.12%, a balanced accuracy of 0.8689, and an area under receiver operating characteristic curve of 0.9293 on the test set. In addition, cross-validation, ablation experiments, and external independent testing results further prove the stability, advancement, and robustness of the ADCNet architecture. For the convenience of the community, we develop the first online platform (https://ADCNet.idruglab.cn) for the prediction of ADCs activity based on the optimal ADCNet model, and the source code is publicly available at https://github.com/idrugLab/ADCNet.
Predictive Process Monitoring (PPM) aims at leveraging historic process execution data to predict how ongoing executions will continue up to their completion. In recent years, PPM techniques for the prediction of the next activities have matured significantly, mainly thanks to the use of Neural Networks (NNs) as a predictor. While their performance is difficult to beat in the general case, there are specific situations where background process knowledge can be helpful. Such knowledge can be leveraged for improving the quality of predictions for exceptional process executions or when the process changes due to a concept drift. In this paper, we present a Symbolic[Neuro] system that leverages background knowledge expressed in terms of a procedural process model to offset the under-sampling in the training data. More specifically, we make predictions using NNs with attention mechanism, an emerging technology in the NN field. The system has been tested on several real-life logs showing an improvement in the performance of the prediction task.
Multimodal large language models (MLLMs) have shown great potential in perception and interpretation tasks, but their capabilities in predictive reasoning remain under-explored. To address this gap, we introduce a novel benchmark that assesses the predictive reasoning capabilities of MLLMs across diverse scenarios. Our benchmark targets three important domains: abstract pattern reasoning, human activity prediction, and physical interaction prediction. We further develop three evaluation methods powered by large language model to robustly quantify a model's performance in predicting and reasoning the future based on multi-visual context. Empirical experiments confirm the soundness of the proposed benchmark and evaluation methods via rigorous testing and reveal pros and cons of current popular MLLMs in the task of predictive reasoning. Lastly, our proposed benchmark provides a standardized evaluation framework for MLLMs and can facilitate the development of more advanced models that can reason and predict over complex long sequence of multimodal input.
Multiple Sclerosis (MS) is a severe neurological disease characterized by inflammatory lesions in the central nervous system. Hence, predicting inflammatory disease activity is crucial for disease assessment and treatment. However, MS lesions can occur throughout the brain and vary in shape, size and total count among patients. The high variance in lesion load and locations makes it challenging for machine learning methods to learn a globally effective representation of whole-brain MRI scans to assess and predict disease. Technically it is non-trivial to incorporate essential biomarkers such as lesion load or spatial proximity. Our work represents the first attempt to utilize graph neural networks (GNN) to aggregate these biomarkers for a novel global representation. We propose a two-stage MS inflammatory disease activity prediction approach. First, a 3D segmentation network detects lesions, and a self-supervised algorithm extracts their image features. Second, the detected lesions are used to build a patient graph. The lesions act as nodes in the graph and are initialized with image features extracted in the first stage. Finally, the lesions are connected based on their spatial proximity and the inflammatory disease activity prediction is formulated as a graph classification task. Furthermore, we propose a self-pruning strategy to auto-select the most critical lesions for prediction. Our proposed method outperforms the existing baseline by a large margin (AUCs of 0.67 vs. 0.61 and 0.66 vs. 0.60 for one-year and two-year inflammatory disease activity, respectively). Finally, our proposed method enjoys inherent explainability by assigning an importance score to each lesion for the overall prediction. Code is available at https://github.com/chinmay5/ms_ida.git
Activity and property prediction models are the central workhorses in drug discovery and materials sciences, but currently they have to be trained or fine-tuned for new tasks. Without training or fine-tuning, scientific language models could be used for such low-data tasks through their announced zero- and few-shot capabilities. However, their predictive quality at activity prediction is lacking. In this work, we envision a novel type of activity prediction model that is able to adapt to new prediction tasks at inference time, via understanding textual information describing the task. To this end, we propose a new architecture with separate modules for chemical and natural language inputs, and a contrastive pre-training objective on data from large biochemical databases. In extensive experiments, we show that our method CLAMP yields improved predictive performance on few-shot learning benchmarks and zero-shot problems in drug discovery. We attribute the advances of our method to the modularized architecture and to our pre-training objective.
It is indisputable that physical activity is vital for an individual's health and wellness. However, a global prevalence of physical inactivity has induced significant personal and socioeconomic implications. In recent years, a significant amount of work has showcased the capabilities of self-tracking technology to create positive health behavior change. This work is motivated by the potential of personalized and adaptive goal-setting techniques in encouraging physical activity via self-tracking. To this end, we propose UBIWEAR, an end-to-end framework for intelligent physical activity prediction, with the ultimate goal to empower data-driven goal-setting interventions. To achieve this, we experiment with numerous machine learning and deep learning paradigms as a robust benchmark for physical activity prediction tasks. To train our models, we utilize, "MyHeart Counts", an open, large-scale dataset collected in-the-wild from thousands of users. We also propose a prescriptive framework for self-tracking aggregated data preprocessing, to facilitate data wrangling of real-world, noisy data. Our best model achieves a MAE of 1087 steps, 65% lower than the state of the art in terms of absolute error, proving the feasibility of the physical activity prediction task, and paving the way for future research.
The main streams of human activity recognition (HAR) algorithms are developed based on RGB cameras which are suffered from illumination, fast motion, privacy-preserving, and large energy consumption. Meanwhile, the biologically inspired event cameras attracted great interest due to their unique features, such as high dynamic range, dense temporal but sparse spatial resolution, low latency, low power, etc. As it is a newly arising sensor, even there is no realistic large-scale dataset for HAR. Considering its great practical value, in this paper, we propose a large-scale benchmark dataset to bridge this gap, termed HARDVS, which contains 300 categories and more than 100K event sequences. We evaluate and report the performance of multiple popular HAR algorithms, which provide extensive baselines for future works to compare. More importantly, we propose a novel spatial-temporal feature learning and fusion framework, termed ESTF, for event stream based human activity recognition. It first projects the event streams into spatial and temporal embeddings using StemNet, then, encodes and fuses the dual-view representations using Transformer networks. Finally, the dual features are concatenated and fed into a classification head for activity prediction. Extensive experiments on multiple datasets fully validated the effectiveness of our model. Both the dataset and source code will be released on \url{https://github.com/Event-AHU/HARDVS}.
Spatiotemporal activity prediction, aiming to predict user activities at a specific location and time, is crucial for applications like urban planning and mobile advertising. Existing solutions based on tensor decomposition or graph embedding suffer from the following two major limitations: 1) ignoring the fine-grained similarities of user preferences; 2) user's modeling is entangled. In this work, we propose a hypergraph neural network model called DisenHCN to bridge the above gaps. In particular, we first unify the fine-grained user similarity and the complex matching between user preferences and spatiotemporal activity into a heterogeneous hypergraph. We then disentangle the user representations into different aspects (location-aware, time-aware, and activity-aware) and aggregate corresponding aspect's features on the constructed hypergraph, capturing high-order relations from different aspects and disentangles the impact of each aspect for final prediction. Extensive experiments show that our DisenHCN outperforms the state-of-the-art methods by 14.23% to 18.10% on four real-world datasets. Further studies also convincingly verify the rationality of each component in our DisenHCN.
Anomaly detection in process mining focuses on identifying anomalous cases or events in process executions. The resulting diagnostics are used to provide measures to prevent fraudulent behavior, as well as to derive recommendations for improving process compliance and security. Most existing techniques focus on detecting anomalous cases in an offline setting. However, to identify potential anomalies in a timely manner and take immediate countermeasures, it is necessary to detect event-level anomalies online, in real-time. In this paper, we propose to tackle the online event anomaly detection problem using next-activity prediction methods. More specifically, we investigate the use of both ML models (such as RF and XGBoost) and deep models (such as LSTM) to predict the probabilities of next-activities and consider the events predicted unlikely as anomalies. We compare these predictive anomaly detection methods to four classical unsupervised anomaly detection approaches (such as Isolation forest and LOF) in the online setting. Our evaluation shows that the proposed method using ML models tends to outperform the one using a deep model, while both methods outperform the classical unsupervised approaches in detecting anomalous events.
Human activity recognition (HAR) based on mobile sensors plays an important role in ubiquitous computing. However, the rise of data regulatory constraints precludes collecting private and labeled signal data from personal devices at scale. Federated learning has emerged as a decentralized alternative solution to model training, which iteratively aggregates locally updated models into a shared global model, therefore being able to leverage decentralized, private data without central collection. However, the effectiveness of federated learning for HAR is affected by the fact that each user has different activity types and even a different signal distribution for the same activity type. Furthermore, it is uncertain if a single global model trained can generalize well to individual users or new users with heterogeneous data. In this paper, we propose Meta-HAR, a federated representation learning framework, in which a signal embedding network is meta-learned in a federated manner, while the learned signal representations are further fed into a personalized classification network at each user for activity prediction. In order to boost the representation ability of the embedding network, we treat the HAR problem at each user as a different task and train the shared embedding network through a Model-Agnostic Meta-learning framework, such that the embedding network can generalize to any individual user. Personalization is further achieved on top of the robustly learned representations in an adaptation procedure. We conducted extensive experiments based on two publicly available HAR datasets as well as a newly created HAR dataset. Results verify that Meta-HAR is effective at maintaining high test accuracies for individual users, including new users, and significantly outperforms several baselines, including Federated Averaging, Reptile and even centralized learning in certain cases.
Human activities are naturally structured as hierarchies unrolled over time. For action prediction, temporal relations in event sequences are widely exploited by current methods while their semantic coherence across different levels of abstraction has not been well explored. In this work we model the hierarchical structure of human activities in videos and demonstrate the power of such structure in action prediction. We propose Hierarchical Encoder-Refresher-Anticipator, a multi-level neural machine that can learn the structure of human activities by observing a partial hierarchy of events and roll-out such structure into a future prediction in multiple levels of abstraction. We also introduce a new coarse-to-fine action annotation on the Breakfast Actions videos to create a comprehensive, consistent, and cleanly structured video hierarchical activity dataset. Through our experiments, we examine and rethink the settings and metrics of activity prediction tasks toward unbiased evaluation of prediction systems, and demonstrate the role of hierarchical modeling toward reliable and detailed long-term action forecasting.
Predictive business process monitoring (PBPM) techniques predict future process behaviour based on historical event log data to improve operational business processes. Concerning the next activity prediction, recent PBPM techniques use state-of-the-art deep neural networks (DNNs) to learn predictive models for producing more accurate predictions in running process instances. Even though organisations measure process performance by key performance indicators (KPIs), the DNN`s learning procedure is not directly affected by them. Therefore, the resulting next most likely activity predictions can be less beneficial in practice. Prescriptive business process monitoring (PrBPM) approaches assess predictions regarding their impact on the process performance (typically measured by KPIs) to prevent undesired process activities by raising alarms or recommending actions. However, none of these approaches recommends actual process activities as actions that are optimised according to a given KPI. We present a PrBPM technique that transforms the next most likely activities into the next best actions regarding a given KPI. Thereby, our technique uses business process simulation to ensure the control-flow conformance of the recommended actions. Based on our evaluation with two real-life event logs, we show that our technique`s next best actions can outperform next activity predictions regarding the optimisation of a KPI and the distance from the actual process instances.