From Words to Molecules: A Survey of Large Language Models in Chemistry

In recent years, Large Language Models (LLMs) have achieved significant success in natural language processing (NLP) and various interdisciplinary areas. However, applying LLMs to chemistry is a complex task that requires specialized domain knowledge. This paper provides a thorough exploration of the nuanced methodologies employed in integrating LLMs into the field of chemistry, delving into the complexities and innovations at this interdisciplinary juncture. Specifically, our analysis begins with examining how molecular information is fed into LLMs through various representation and tokenization methods. We then categorize chemical LLMs into three distinct groups based on the domain and modality of their input data, and discuss approaches for integrating these inputs for LLMs. Furthermore, this paper delves into the pretraining objectives with adaptations to chemical LLMs. After that, we explore the diverse applications of LLMs in chemistry, including novel paradigms for their application in chemistry tasks. Finally, we identify promising research directions, including further integration with chemical knowledge, advancements in continual learning, and improvements in model interpretability, paving the way for groundbreaking developments in the field.

Design and Nonlinear Modeling of a Modular Cable Driven Soft Robotic Arm

We propose a novel multi-section cable-driven soft robotic arm inspired by octopus tentacles along with a new modeling approach. Each section of the modular manipulator is made of a soft tubing backbone, a soft silicon arm body, and two rigid endcaps, which connect adjacent sections and decouple the actuation cables of different sections. The soft robotic arm is made with casting after the rigid endcaps are 3D-printed, achieving low-cost and convenient fabrication. To capture the nonlinear effect of cables pushing into the soft silicon arm body, which results from the absence of intermediate rigid cable guides for higher compliance, an analytical static model is developed to capture the relationship between the bending curvature and the cable lengths. The proposed model shows superior prediction performance in experiments over that of a baseline model, especially under large bending conditions. Based on the nonlinear static model, a kinematic model of a multi-section arm is further developed and used to derive a motion planning algorithm. Experiments show that the proposed soft arm has high flexibility and a large workspace, and the tracking errors under the algorithm based on the proposed modeling approach are up to 52$\%$ smaller than those with the algorithm derived from the baseline model. The presented modeling approach is expected to be applicable to a broad range of soft cable-driven actuators and manipulators.

A Fully Data-Driven Approach for Realistic Traffic Signal Control Using Offline Reinforcement Learning

The optimization of traffic signal control (TSC) is critical for an efficient transportation system. In recent years, reinforcement learning (RL) techniques have emerged as a popular approach for TSC and show promising results for highly adaptive control. However, existing RL-based methods suffer from notably poor real-world applicability and hardly have any successful deployments. The reasons for such failures are mostly due to the reliance on over-idealized traffic simulators for policy optimization, as well as using unrealistic fine-grained state observations and reward signals that are not directly obtainable from real-world sensors. In this paper, we propose a fully Data-Driven and simulator-free framework for realistic Traffic Signal Control (D2TSC). Specifically, we combine well-established traffic flow theory with machine learning to construct a reward inference model to infer the reward signals from coarse-grained traffic data. With the inferred rewards, we further propose a sample-efficient offline RL method to enable direct signal control policy learning from historical offline datasets of real-world intersections. To evaluate our approach, we collect historical traffic data from a real-world intersection, and develop a highly customized simulation environment that strictly follows real data characteristics. We demonstrate through extensive experiments that our approach achieves superior performance over conventional and offline RL baselines, and also enjoys much better real-world applicability.

Irregular Traffic Time Series Forecasting Based on Asynchronous Spatio-Temporal Graph Convolutional Network

Accurate traffic forecasting at intersections governed by intelligent traffic signals is critical for the advancement of an effective intelligent traffic signal control system. However, due to the irregular traffic time series produced by intelligent intersections, the traffic forecasting task becomes much more intractable and imposes three major new challenges: 1) asynchronous spatial dependency, 2) irregular temporal dependency among traffic data, and 3) variable-length sequence to be predicted, which severely impede the performance of current traffic forecasting methods. To this end, we propose an Asynchronous Spatio-tEmporal graph convolutional nEtwoRk (ASeer) to predict the traffic states of the lanes entering intelligent intersections in a future time window. Specifically, by linking lanes via a traffic diffusion graph, we first propose an Asynchronous Graph Diffusion Network to model the asynchronous spatial dependency between the time-misaligned traffic state measurements of lanes. After that, to capture the temporal dependency within irregular traffic state sequence, a learnable personalized time encoding is devised to embed the continuous time for each lane. Then we propose a Transformable Time-aware Convolution Network that learns meta-filters to derive time-aware convolution filters with transformable filter sizes for efficient temporal convolution on the irregular sequence. Furthermore, a Semi-Autoregressive Prediction Network consisting of a state evolution unit and a semiautoregressive predictor is designed to effectively and efficiently predict variable-length traffic state sequences. Extensive experiments on two real-world datasets demonstrate the effectiveness of ASeer in six metrics.