Text-Augmented Multimodal LLMs for Chemical Reaction Condition Recommendation

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.

UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment

Retrosynthesis planning poses a formidable challenge in the organic chemical industry, particularly in pharmaceuticals. 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. 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.

Swap-based Deep Reinforcement Learning for Facility Location Problems in Networks

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.

Modeling Complex Mathematical Reasoning via Large Language Model based MathAgent

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.

Human Mobility Prediction with Causal and Spatial-constrained Multi-task Network

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 "when$\rightarrow$what$\rightarrow$where", a.k.a. "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 a 33.4% performance improvement 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.

SanMove: Next Location Recommendation via Self-Attention Network

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.

PG$^2$Net: Personalized and Group Preferences Guided Network for Next Place 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.

Explaining the Attention Mechanism of End-to-End Speech Recognition Using Decision Trees

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.

Enhancing Unsupervised Anomaly Detection with Score-Guided Network

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).

An Empirical Study on End-to-End Singing Voice Synthesis with Encoder-Decoder Architectures

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.