ChemVLM: Exploring the Power of Multimodal Large Language Models in Chemistry Area

Large Language Models (LLMs) have achieved remarkable success and have been applied across various scientific fields, including chemistry. However, many chemical tasks require the processing of visual information, which cannot be successfully handled by existing chemical LLMs. This brings a growing need for models capable of integrating multimodal information in the chemical domain. In this paper, we introduce \textbf{ChemVLM}, an open-source chemical multimodal large language model specifically designed for chemical applications. ChemVLM is trained on a carefully curated bilingual multimodal dataset that enhances its ability to understand both textual and visual chemical information, including molecular structures, reactions, and chemistry examination questions. We develop three datasets for comprehensive evaluation, tailored to Chemical Optical Character Recognition (OCR), Multimodal Chemical Reasoning (MMCR), and Multimodal Molecule Understanding tasks. We benchmark ChemVLM against a range of open-source and proprietary multimodal large language models on various tasks. Experimental results demonstrate that ChemVLM achieves competitive performance across all evaluated tasks. Our model can be found at https://huggingface.co/AI4Chem/ChemVLM-26B.

Seeing and Understanding: Bridging Vision with Chemical Knowledge Via ChemVLM

In this technical report, we propose ChemVLM, the first open-source multimodal large language model dedicated to the fields of chemistry, designed to address the incompatibility between chemical image understanding and text analysis. Built upon the VIT-MLP-LLM architecture, we leverage ChemLLM-20B as the foundational large model, endowing our model with robust capabilities in understanding and utilizing chemical text knowledge. Additionally, we employ InternVIT-6B as a powerful image encoder. We have curated high-quality data from the chemical domain, including molecules, reaction formulas, and chemistry examination data, and compiled these into a bilingual multimodal question-answering dataset. We test the performance of our model on multiple open-source benchmarks and three custom evaluation sets. Experimental results demonstrate that our model achieves excellent performance, securing state-of-the-art results in five out of six involved tasks. Our model can be found at https://huggingface.co/AI4Chem/ChemVLM-26B.

Teaching MLP More Graph Information: A Three-stage Multitask Knowledge Distillation Framework

We study the challenging problem for inference tasks on large-scale graph datasets of Graph Neural Networks: huge time and memory consumption, and try to overcome it by reducing reliance on graph structure. Even though distilling graph knowledge to student MLP is an excellent idea, it faces two major problems of positional information loss and low generalization. To solve the problems, we propose a new three-stage multitask distillation framework. In detail, we use Positional Encoding to capture positional information. Also, we introduce Neural Heat Kernels responsible for graph data processing in GNN and utilize hidden layer outputs matching for better performance of student MLP's hidden layers. To the best of our knowledge, it is the first work to include hidden layer distillation for student MLP on graphs and to combine graph Positional Encoding with MLP. We test its performance and robustness with several settings and draw the conclusion that our work can outperform well with good stability.

Uncertainty-aware Traffic Prediction under Missing Data

Traffic prediction is a crucial topic because of its broad scope of applications in the transportation domain. Recently, various studies have achieved promising results. However, most studies assume the prediction locations have complete or at least partial historical records and cannot be extended to non-historical recorded locations. In real-life scenarios, the deployment of sensors could be limited due to budget limitations and installation availability, which makes most current models not applicable. Though few pieces of literature tried to impute traffic states at the missing locations, these methods need the data simultaneously observed at the locations with sensors, making them not applicable to prediction tasks. Another drawback is the lack of measurement of uncertainty in prediction, making prior works unsuitable for risk-sensitive tasks or involving decision-making. To fill the gap, inspired by the previous inductive graph neural network, this work proposed an uncertainty-aware framework with the ability to 1) extend prediction to missing locations with no historical records and significantly extend spatial coverage of prediction locations while reducing deployment of sensors and 2) generate probabilistic prediction with uncertainty quantification to help the management of risk and decision making in the down-stream tasks. Through extensive experiments on real-life datasets, the result shows our method achieved promising results on prediction tasks, and the uncertainty quantification gives consistent results which highly correlated with the locations with and without historical data. We also show that our model could help support sensor deployment tasks in the transportation field to achieve higher accuracy with a limited sensor deployment budget.

Large Language Models for Automated Open-domain Scientific Hypotheses Discovery

Hypothetical induction is recognized as the main reasoning type when scientists make observations about the world and try to propose hypotheses to explain those observations. Past research on hypothetical induction has a limited setting that (1) the observation annotations of the dataset are not raw web corpus but are manually selected sentences (resulting in a close-domain setting); and (2) the ground truth hypotheses annotations are mostly commonsense knowledge, making the task less challenging. In this work, we propose the first NLP dataset for social science academic hypotheses discovery, consisting of 50 recent papers published in top social science journals. Raw web corpora that are necessary for developing hypotheses in the published papers are also collected in the dataset, with the final goal of creating a system that automatically generates valid, novel, and helpful (to human researchers) hypotheses, given only a pile of raw web corpora. The new dataset can tackle the previous problems because it requires to (1) use raw web corpora as observations; and (2) propose hypotheses even new to humanity. A multi-module framework is developed for the task, as well as three different feedback mechanisms that empirically show performance gain over the base framework. Finally, our framework exhibits high performance in terms of both GPT-4 based evaluation and social science expert evaluation.

Reinforcement Learning Approaches for Traffic Signal Control under Missing Data

The emergence of reinforcement learning (RL) methods in traffic signal control tasks has achieved better performance than conventional rule-based approaches. Most RL approaches require the observation of the environment for the agent to decide which action is optimal for a long-term reward. However, in real-world urban scenarios, missing observation of traffic states may frequently occur due to the lack of sensors, which makes existing RL methods inapplicable on road networks with missing observation. In this work, we aim to control the traffic signals in a real-world setting, where some of the intersections in the road network are not installed with sensors and thus with no direct observations around them. To the best of our knowledge, we are the first to use RL methods to tackle the traffic signal control problem in this real-world setting. Specifically, we propose two solutions: the first one imputes the traffic states to enable adaptive control, and the second one imputes both states and rewards to enable adaptive control and the training of RL agents. Through extensive experiments on both synthetic and real-world road network traffic, we reveal that our method outperforms conventional approaches and performs consistently with different missing rates. We also provide further investigations on how missing data influences the performance of our model.