Daily Papers

This article presents Individual Conditional Expectation (ICE) plots, a tool for visualizing the model estimated by any supervised learning algorithm. Classical partial dependence plots (PDPs) help visualize the average partial relationship between the predicted response and one or more features. In the presence of substantial interaction effects, the partial response relationship can be heterogeneous. Thus, an average curve, such as the PDP, can obfuscate the complexity of the modeled relationship. Accordingly, ICE plots refine the partial dependence plot by graphing the functional relationship between the predicted response and the feature for individual observations. Specifically, ICE plots highlight the variation in the fitted values across the range of a covariate, suggesting where and to what extent heterogeneities might exist. In addition to providing a plotting suite for exploratory analysis, we include a visual test for additive structure in the data generating model. Through simulated examples and real data sets, we demonstrate how ICE plots can shed light on estimated models in ways PDPs cannot. Procedures outlined are available in the R package ICEbox.

Existing synthetic datasets (FigureQA, DVQA) for reasoning over plots do not contain variability in data labels, real-valued data, or complex reasoning questions. Consequently, proposed models for these datasets do not fully address the challenge of reasoning over plots. In particular, they assume that the answer comes either from a small fixed size vocabulary or from a bounding box within the image. However, in practice, this is an unrealistic assumption because many questions require reasoning and thus have real-valued answers which appear neither in a small fixed size vocabulary nor in the image. In this work, we aim to bridge this gap between existing datasets and real-world plots. Specifically, we propose PlotQA with 28.9 million question-answer pairs over 224,377 plots on data from real-world sources and questions based on crowd-sourced question templates. Further, 80.76% of the out-of-vocabulary (OOV) questions in PlotQA have answers that are not in a fixed vocabulary. Analysis of existing models on PlotQA reveals that they cannot deal with OOV questions: their overall accuracy on our dataset is in single digits. This is not surprising given that these models were not designed for such questions. As a step towards a more holistic model which can address fixed vocabulary as well as OOV questions, we propose a hybrid approach: Specific questions are answered by choosing the answer from a fixed vocabulary or by extracting it from a predicted bounding box in the plot, while other questions are answered with a table question-answering engine which is fed with a structured table generated by detecting visual elements from the image. On the existing DVQA dataset, our model has an accuracy of 58%, significantly improving on the highest reported accuracy of 46%. On PlotQA, our model has an accuracy of 22.52%, which is significantly better than state of the art models.

Single-atom catalysts (SACs) have emerged as frontiers for catalyzing chemical reactions, yet the diverse combinations of active elements and support materials, the nature of coordination environments, elude traditional methodologies in searching optimal SAC systems with superior catalytic performance. Herein, by integrating multi-branch Convolutional Neural Network (CNN) analysis models to hybrid descriptor based activity volcano plot, 2D SAC system composed of diverse metallic single atoms anchored on six type of 2D supports, including graphitic carbon nitride, nitrogen-doped graphene, graphene with dual-vacancy, black phosphorous, boron nitride, and C2N, are screened for efficient CO2RR. Starting from establishing a correlation map between the adsorption energies of intermediates and diverse electronic and elementary descriptors, sole singular descriptor lost magic to predict catalytic activity. Deep learning method utilizing multi-branch CNN model therefore was employed, using 2D electronic density of states as input to predict adsorption energies. Hybrid-descriptor enveloping both C- and O-types of CO2RR intermediates was introduced to construct volcano plots and limiting potential periodic table, aiming for intuitive screening of catalyst candidates for efficient CO2 reduction to CH4. The eDOS occlusion experiments were performed to unravel individual orbital contribution to adsorption energy. To explore the electronic scale principle governing practical engineering catalytic CO2RR activity, orbitalwise eDOS shifting experiments based on CNN model were employed. The study involves examining the adsorption energy and, consequently, catalytic activities while varying supported single atoms. This work offers a tangible framework to inform both theoretical screening and experimental synthesis, thereby paving the way for systematically designing efficient SACs.

The remarkable progress of Multi-modal Large Language Models (MLLMs) has attracted significant attention due to their superior performance in visual contexts. However, their capabilities in turning visual figure to executable code, have not been evaluated thoroughly. To address this, we introduce Plot2Code, a comprehensive visual coding benchmark designed for a fair and in-depth assessment of MLLMs. We carefully collect 132 manually selected high-quality matplotlib plots across six plot types from publicly available matplotlib galleries. For each plot, we carefully offer its source code, and an descriptive instruction summarized by GPT-4. This approach enables Plot2Code to extensively evaluate MLLMs' code capabilities across various input modalities. Furthermore, we propose three automatic evaluation metrics, including code pass rate, text-match ratio, and GPT-4V overall rating, for a fine-grained assessment of the output code and rendered images. Instead of simply judging pass or fail, we employ GPT-4V to make an overall judgement between the generated and reference images, which has been shown to be consistent with human evaluation. The evaluation results, which include analyses of 14 MLLMs such as the proprietary GPT-4V, Gemini-Pro, and the open-sourced Mini-Gemini, highlight the substantial challenges presented by Plot2Code. With Plot2Code, we reveal that most existing MLLMs struggle with visual coding for text-dense plots, heavily relying on textual instruction. We hope that the evaluation results from Plot2Code on visual coding will guide the future development of MLLMs. All data involved with Plot2Code are available at https://huggingface.co/datasets/TencentARC/Plot2Code.