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High-throughput reaction condition (RC) screening is fundamental to chemical synthesis. However, current RC screening suffers from laborious and costly trial-and-error workflows. Traditional computer-aided synthesis planning (CASP) tools fail to find suitable RCs due to data sparsity and inadequate reaction representations. Nowadays, large language models (LLMs) are capable of tackling chemistry-related problems, such as molecule design, and chemical logic Q\&A tasks. However, LLMs have not yet achieved accurate predictions of chemical reaction conditions. Here, we present MM-RCR, a text-augmented multimodal LLM that learns a unified reaction representation from SMILES, reaction graphs, and textual corpus for chemical reaction recommendation (RCR). To train MM-RCR, we construct 1.2 million pair-wised Q\&A instruction datasets. Our experimental results demonstrate that MM-RCR achieves state-of-the-art performance on two open benchmark datasets and exhibits strong generalization capabilities on out-of-domain (OOD) and High-Throughput Experimentation (HTE) datasets. MM-RCR has the potential to accelerate high-throughput condition screening in chemical synthesis.

The next Point of Interest (POI) recommendation aims to recommend the next POI for users at a specific time. As users' check-in records can be viewed as a long sequence, methods based on Recurrent Neural Networks (RNNs) have recently shown good applicability to this task. However, existing methods often struggle to fully explore the spatio-temporal correlations and dependencies at the sequence level, and don't take full consideration for various factors influencing users' preferences. To address these issues, we propose a novel approach called Sequence-Aware Long- and Short-Term Preference Learning (SA-LSPL) for next-POI recommendation. We combine various information features to effectively model users' long-term preferences. Specifically, our proposed model uses a multi-modal embedding module to embed diverse check-in details, taking into account both user's personalized preferences and social influences comprehensively. Additionally, we consider explicit spatio-temporal correlations at the sequence level and implicit sequence dependencies. Furthermore, SA-LSPL learns the spatio-temporal correlations of consecutive and non-consecutive visits in the current check-in sequence, as well as transition dependencies between categories, providing a comprehensive capture of user's short-term preferences. Extensive experiments on two real-world datasets demonstrate the superiority of SA-LSPL over state-of-the-art baseline methods.

Motivation: Retrosynthesis planning poses a formidable challenge in the organic chemical industry. Single-step retrosynthesis prediction, a crucial step in the planning process, has witnessed a surge in interest in recent years due to advancements in AI for science. Various deep learning-based methods have been proposed for this task in recent years, incorporating diverse levels of additional chemical knowledge dependency. Results: This paper introduces UAlign, a template-free graph-to-sequence pipeline for retrosynthesis prediction. By combining graph neural networks and Transformers, our method can more effectively leverage the inherent graph structure of molecules. Based on the fact that the majority of molecule structures remain unchanged during a chemical reaction, we propose a simple yet effective SMILES alignment technique to facilitate the reuse of unchanged structures for reactant generation. Extensive experiments show that our method substantially outperforms state-of-the-art template-free and semi-template-based approaches. Importantly, our template-free method achieves effectiveness comparable to, or even surpasses, established powerful template-based methods. Scientific contribution: We present a novel graph-to-sequence template-free retrosynthesis prediction pipeline that overcomes the limitations of Transformer-based methods in molecular representation learning and insufficient utilization of chemical information. We propose an unsupervised learning mechanism for establishing product-atom correspondence with reactant SMILES tokens, achieving even better results than supervised SMILES alignment methods. Extensive experiments demonstrate that UAlign significantly outperforms state-of-the-art template-free methods and rivals or surpasses template-based approaches, with up to 5\% (top-5) and 5.4\% (top-10) increased accuracy over the strongest baseline.

Facility location problems on graphs are ubiquitous in real world and hold significant importance, yet their resolution is often impeded by NP-hardness. Recently, machine learning methods have been proposed to tackle such classical problems, but they are limited to the myopic constructive pattern and only consider the problems in Euclidean space. To overcome these limitations, we propose a general swap-based framework that addresses the p-median problem and the facility relocation problem on graphs and a novel reinforcement learning model demonstrating a keen awareness of complex graph structures. Striking a harmonious balance between solution quality and running time, our method surpasses handcrafted heuristics on intricate graph datasets. Additionally, we introduce a graph generation process to simulate real-world urban road networks with demand, facilitating the construction of large datasets for the classic problem. For the initialization of the locations of facilities, we introduce a physics-inspired strategy for the p-median problem, reaching more stable solutions than the random strategy. The proposed pipeline coupling the classic swap-based method with deep reinforcement learning marks a significant step forward in addressing the practical challenges associated with facility location on graphs.

Properly extracting patterns of individual mobility with high resolution data sources such as the one extracted from smartphone applications offers important opportunities. Potential opportunities not offered by call detailed records (CDRs), which offer resolutions triangulated from antennas, are route choices, travel modes detection and close encounters. Nowadays, there is not a standard and large scale data set collected over long periods that allows us to characterize these. In this work we thoroughly examine the use of data from smartphone applications, also referred to as location-based services (LBS) data, to extract and understand the vehicular route choice behavior. Taking the Dallas-Fort Worth metroplex as an example, we first extract the vehicular trips with simple rules and reconstruct the origin-destination matrix by coupling the extracted vehicular trips of the active LBS users and the United States census data. We then present a method to derive the commonly used routes by individuals from the LBS traces with varying sample rate intervals. We further inspect the relation between the number of routes and the trip characteristics, including the departure time, trip length and travel time. Specifically, we consider the travel time index and buffer index for the LBS users taking different number of routes. Empirical results demonstrate that during the peak hours, travelers tend to reduce the impact of traffic congestion by taking alternative routes. Overall, the proposed data analysis framework is cost-effective to treat sparse data generated from the use of smartphones to inform routing behavior. The potential in practice is to inform demand management strategies, by targeting individual users while generating large scale estimates of congestion mitigation., Comment: 24 pages, 7 Figures

Large language models (LLMs) face challenges in solving complex mathematical problems that require comprehensive capacities to parse the statements, associate domain knowledge, perform compound logical reasoning, and integrate the intermediate rationales. Tackling all these problems once could be arduous for LLMs, thus leading to confusion in generation. In this work, we explore the potential of enhancing LLMs with agents by meticulous decomposition and modeling of mathematical reasoning process. Specifically, we propose a formal description of the mathematical solving and extend LLMs with an agent-based zero-shot framework named $\bf{P}$lanner-$\bf{R}$easoner-$\bf{E}$xecutor-$\bf{R}$eflector (PRER). We further provide and implement two MathAgents that define the logical forms and inherent relations via a pool of actions in different grains and orientations: MathAgent-M adapts its actions to LLMs, while MathAgent-H aligns with humankind. Experiments on miniF2F and MATH have demonstrated the effectiveness of PRER and proposed MathAgents, achieving an increase of $12.3\%$($53.9\%\xrightarrow{}66.2\%$) on the MiniF2F, $9.2\%$ ($49.8\%\xrightarrow{}59.0\%$) on MATH, and $13.2\%$($23.2\%\xrightarrow{}35.4\%$) for level-5 problems of MATH against GPT-4. Further analytical results provide more insightful perspectives on exploiting the behaviors of LLMs as agents., Comment: There are unfair comparisons on miniF2F. This will be fixed in the future

In the era of big data, the ubiquity of location-aware portable devices provides an unprecedented opportunity to understand inhabitants' behavior and their interactions with the built environments. Among the widely used data resources, mobile phone data is the one passively collected and has the largest coverage in the population. However, mobile operators cannot pinpoint one user within meters, leading to the difficulties in activity inference. To that end, we propose a data analysis framework to identify user's activity via coupling the mobile phone data with location-based social networks (LBSN) data. The two datasets are integrated into a Bayesian inference module, considering people's circadian rhythms in both time and space. Specifically, the framework considers the pattern of arrival time to each type of facility and the spatial distribution of facilities. The former can be observed from the LBSN Data and the latter is provided by the points of interest (POIs) dataset. Taking Shanghai as an example, we reconstruct the activity chains of 1,000,000 active mobile phone users and analyze the temporal and spatial characteristics of each activity type. We assess the results with some official surveys and a real-world check-in dataset collected in Shanghai, indicating that the proposed method can capture and analyze human activities effectively. Next, we cluster users' inferred activity chains with a topic model to understand the behavior of different groups of users. This data analysis framework provides an example of reconstructing and understanding the activity of the population at an urban scale with big data fusion.

The urban spatial structure represents the distribution of public and private spaces in cities and how people move within them. While it usually evolves slowly, it can change fast during large-scale emergency events, as well as due to urban renewal in rapidly developing countries. This work presents an approach to delineate such urban dynamics in quasi-real-time through a human mobility metric, the mobility centrality index $\Delta KS$. As a case study, we tracked the urban dynamics of eleven Spanish cities during the COVID-19 pandemic. Results revealed that their structures became more monocentric during the lockdown in the first wave, but kept their regular spatial structures during the second wave. To provide a more comprehensive understanding of mobility from home, we also introduce a dimensionless metric, $KS_{HBT}$, which measures the extent of home-based travel and provides statistical insights into the transmission of COVID-19. By utilizing individual mobility data, our metrics enable the detection of changes in the urban spatial structure.

The rising adoption of plug-in electric vehicles (PEVs) leads to the alignment of their electricity and their mobility demands. Therefore, transportation and power infrastructures are becoming increasingly interdependent. In this work, we uncover patterns of PEV mobility by integrating for the first time two unique data sets: (i) mobile phone activity of 1.39 million Bay Area residents and (ii) charging activity of PEVs in 580,000 sessions obtained in the same region. We present a method to estimate individual mobility of PEV drivers at fine temporal and spatial resolution integrating survey data with mobile phone data and income information obtained from census. Thereupon, we recommend changes in PEVs charging times of commuters at their work stations that take into account individual travel needs and shave the pronounced peak in power demand. Informed by the tariff of electricity, we calculate the12 monetary gains to incentivize the adoption of the recommendations. These results open avenues for planning for the future of coupled transportation and electricity needs using personalized data.

Modeling human mobility helps to understand how people are accessing resources and physically contacting with each other in cities, and thus contributes to various applications such as urban planning, epidemic control, and location-based advertisement. Next location prediction is one decisive task in individual human mobility modeling and is usually viewed as sequence modeling, solved with Markov or RNN-based methods. However, the existing models paid little attention to the logic of individual travel decisions and the reproducibility of the collective behavior of population. To this end, we propose a Causal and Spatial-constrained Long and Short-term Learner (CSLSL) for next location prediction. CSLSL utilizes a causal structure based on multi-task learning to explicitly model the "\textit{when$\rightarrow$what$\rightarrow$where}", a.k.a. "\textit{time$\rightarrow$activity$\rightarrow$location}" decision logic. We next propose a spatial-constrained loss function as an auxiliary task, to ensure the consistency between the predicted and actual spatial distribution of travelers' destinations. Moreover, CSLSL adopts modules named Long and Short-term Capturer (LSC) to learn the transition regularities across different time spans. Extensive experiments on three real-world datasets show promising performance improvements of CSLSL over baselines and confirm the effectiveness of introducing the causality and consistency constraints. The implementation is available at https://github.com/urbanmobility/CSLSL., Comment: Updated version (We have corrected the title error in the previous version.)

Currently, next location recommendation plays a vital role in location-based social network applications and services. Although many methods have been proposed to solve this problem, three important challenges have not been well addressed so far: (1) most existing methods are based on recurrent network, which is time-consuming to train long sequences due to not allowing for full parallelism; (2) personalized preferences generally are not considered reasonably; (3) existing methods rarely systematically studied how to efficiently utilize various auxiliary information (e.g., user ID and timestamp) in trajectory data and the spatio-temporal relations among non-consecutive locations. To address the above challenges, we propose a novel method named SanMove, a self-attention network based model, to predict the next location via capturing the long- and short-term mobility patterns of users. Specifically, SanMove introduces a long-term preference learning module, and it uses a self-attention module to capture the users long-term mobility pattern which can represent personalized location preferences of users. Meanwhile, SanMove uses a spatial-temporal guided non-invasive self-attention (STNOVA) to exploit auxiliary information to learn short-term preferences. We evaluate SanMove with two real-world datasets, and demonstrate SanMove is not only faster than the state-of-the-art RNN-based predict model but also outperforms the baselines for next location prediction.

Predicting the next place to visit is a key in human mobility behavior modeling, which plays a significant role in various fields, such as epidemic control, urban planning, traffic management, and travel recommendation. To achieve this, one typical solution is designing modules based on RNN to capture their preferences to various locations. Although these RNN-based methods can effectively learn individual's hidden personalized preferences to her visited places, the interactions among users can only be weakly learned through the representations of locations. Targeting this, we propose an end-to-end framework named personalized and group preference guided network (PG$^2$Net), considering the users' preferences to various places at both individual and collective levels. Specifically, PG$^2$Net concatenates Bi-LSTM and attention mechanism to capture each user's long-term mobility tendency. To learn population's group preferences, we utilize spatial and temporal information of the visitations to construct a spatio-temporal dependency module. We adopt a graph embedding method to map users' trajectory into a hidden space, capturing their sequential relation. In addition, we devise an auxiliary loss to learn the vectorial representation of her next location. Experiment results on two Foursquare check-in datasets and one mobile phone dataset indicate the advantages of our model compared to the state-of-the-art baselines. Source codes are available at https://github.com/urbanmobility/PG2Net.

The attention mechanism has largely improved the performance of end-to-end speech recognition systems. However, the underlying behaviours of attention is not yet clearer. In this study, we use decision trees to explain how the attention mechanism impact itself in speech recognition. The results indicate that attention levels are largely impacted by their previous states rather than the encoder and decoder patterns. Additionally, the default attention mechanism seems to put more weights on closer states, but behaves poorly on modelling long-term dependencies of attention states., Comment: 10 pages, 5 figures

Anomaly detection plays a crucial role in various real-world applications, including healthcare and finance systems. Owing to the limited number of anomaly labels in these complex systems, unsupervised anomaly detection methods have attracted great attention in recent years. Two major challenges faced by the existing unsupervised methods are: (i) distinguishing between normal and abnormal data in the transition field, where normal and abnormal data are highly mixed together; (ii) defining an effective metric to maximize the gap between normal and abnormal data in a hypothesis space, which is built by a representation learner. To that end, this work proposes a novel scoring network with a score-guided regularization to learn and enlarge the anomaly score disparities between normal and abnormal data. With such score-guided strategy, the representation learner can gradually learn more informative representation during the model training stage, especially for the samples in the transition field. We next propose a score-guided autoencoder (SG-AE), incorporating the scoring network into an autoencoder framework for anomaly detection, as well as other three state-of-the-art models, to further demonstrate the effectiveness and transferability of the design. Extensive experiments on both synthetic and real-world datasets demonstrate the state-of-the-art performance of these score-guided models (SGMs)., Comment: Final version in TNNLS

With the rapid development of neural network architectures and speech processing models, singing voice synthesis with neural networks is becoming the cutting-edge technique of digital music production. In this work, in order to explore how to improve the quality and efficiency of singing voice synthesis, in this work, we use encoder-decoder neural models and a number of vocoders to achieve singing voice synthesis. We conduct experiments to demonstrate that the models can be trained using voice data with pitch information, lyrics and beat information, and the trained models can produce smooth, clear and natural singing voice that is close to real human voice. As the models work in the end-to-end manner, they allow users who are not domain experts to directly produce singing voice by arranging pitches, lyrics and beats., Comment: 27 pages, 4 figures, 5 tables