Edgar Ivan Sanchez Medina, Steffen Linke, Martin Stoll et al.
The accurate prediction of physicochemical properties of chemical compounds in mixtures (such as the activity coefficient at infinite dilution $γ_{ij}^\infty$) is essential for developing novel and more sustainable chemical processes. In this work, we analyze the performance of previously-proposed GNN-based models for the prediction of $γ_{ij}^\infty$, and compare them with several mechanistic models in a series of 9 isothermal studies. Moreover, we develop the Gibbs-Helmholtz Graph Neural Network (GH-GNN) model for predicting $\ln γ_{ij}^\infty$ of molecular systems at different temperatures. Our method combines the simplicity of a Gibbs-Helmholtz-derived expression with a series of graph neural networks that incorporate explicit molecular and intermolecular descriptors for capturing dispersion and hydrogen bonding effects. We have trained this model using experimentally determined $\ln γ_{ij}^\infty$ data of 40,219 binary-systems involving 1032 solutes and 866 solvents, overall showing superior performance compared to the popular UNIFAC-Dortmund model. We analyze the performance of GH-GNN for continuous and discrete inter/extrapolation and give indications for the model's applicability domain and expected accuracy. In general, GH-GNN is able to produce accurate predictions for extrapolated binary-systems if at least 25 systems with the same combination of solute-solvent chemical classes are contained in the training set and a similarity indicator above 0.35 is also present. This model and its applicability domain recommendations have been made open-source at https://github.com/edgarsmdn/GH-GNN.
Human motion prediction is still an open problem extremely important for autonomous driving and safety applications. Due to the complex spatiotemporal relation of motion sequences, this remains a challenging problem not only for movement prediction but also to perform a preliminary interpretation of the joint connections. In this work, we present a Context-based Interpretable Spatio-Temporal Graph Convolutional Network (CIST-GCN), as an efficient 3D human pose forecasting model based on GCNs that encompasses specific layers, aiding model interpretability and providing information that might be useful when analyzing motion distribution and body behavior. Our architecture extracts meaningful information from pose sequences, aggregates displacements and accelerations into the input model, and finally predicts the output displacements. Extensive experiments on Human 3.6M, AMASS, 3DPW, and ExPI datasets demonstrate that CIST-GCN outperforms previous methods in human motion prediction and robustness. Since the idea of enhancing interpretability for motion prediction has its merits, we showcase experiments towards it and provide preliminary evaluations of such insights here. available code: https://github.com/QualityMinds/cistgcn
Predictive thermodynamic models are crucial for the early stages of product and process design. In this paper the performance of Graph Neural Networks (GNNs) embedded into a relatively simple excess Gibbs energy model, the extended Margules model, for predicting vapor-liquid equilibrium is analyzed. By comparing its performance against the established UNIFAC-Dortmund model it has been shown that GNNs embedded in Margules achieves an overall lower accuracy. However, higher accuracy is observed in the case of various types of binary mixtures. Moreover, since group contribution methods, like UNIFAC, are limited due to feasibility of molecular fragmentation or availability of parameters, the GNN in Margules model offers an alternative for VLE estimation. The findings establish a baseline for the predictive accuracy that simple excess Gibbs energy models combined with GNNs trained solely on infinite dilution data can achieve.
Human motion prediction is still an open problem, which is extremely important for autonomous driving and safety applications. Although there are great advances in this area, the widely studied topic of adversarial attacks has not been applied to multi-regression models such as GCNs and MLP-based architectures in human motion prediction. This work intends to reduce this gap using extensive quantitative and qualitative experiments in state-of-the-art architectures similar to the initial stages of adversarial attacks in image classification. The results suggest that models are susceptible to attacks even on low levels of perturbation. We also show experiments with 3D transformations that affect the model performance, in particular, we show that most models are sensitive to simple rotations and translations which do not alter joint distances. We conclude that similar to earlier CNN models, motion forecasting tasks are susceptible to small perturbations and simple 3D transformations.
Anahita Iravanizad, Edgar Ivan Sanchez Medina, Martin Stoll
In recent years, graph neural networks (GNNs) have gained increasing popularity and have shown very promising results for data that are represented by graphs. The majority of GNN architectures are designed based on developing new convolutional and/or pooling layers that better extract the hidden and deeper representations of the graphs to be used for different prediction tasks. The inputs to these layers are mainly the three default descriptors of a graph, node features $(X)$, adjacency matrix $(A)$, and edge features $(W)$ (if available). To provide a more enriched input to the network, we propose a random walk data processing of the graphs based on three selected lengths. Namely, (regular) walks of length 1 and 2, and a fractional walk of length $γ\in (0,1)$, in order to capture the different local and global dynamics on the graphs. We also calculate the stationary distribution of each random walk, which is then used as a scaling factor for the initial node features ($X$). This way, for each graph, the network receives multiple adjacency matrices along with their individual weighting for the node features. We test our method on various molecular datasets by passing the processed node features to the network in order to perform several classification and regression tasks. Interestingly, our method, not using edge features which are heavily exploited in molecular graph learning, let a shallow network outperform well known deep GNNs.