The accurate prediction of physicochemical properties of chemical compounds in mixtures (such as the activity coefficient at infinite dilution $\gamma_{ij}^\infty$) 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 $\gamma_{ij}^\infty$, 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 $\ln \gamma_{ij}^\infty$ 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 $\ln \gamma_{ij}^\infty$ 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.

Algorithms that involve both forecasting and optimization are at the core of solutions to many difficult real-world problems, such as in supply chains (inventory optimization), traffic, and in the transition towards carbon-free energy generation in battery/load/production scheduling in sustainable energy systems. Typically, in these scenarios we want to solve an optimization problem that depends on unknown future values, which therefore need to be forecast. As both forecasting and optimization are difficult problems in their own right, relatively few research has been done in this area. This paper presents the findings of the ``IEEE-CIS Technical Challenge on Predict+Optimize for Renewable Energy Scheduling," held in 2021. We present a comparison and evaluation of the seven highest-ranked solutions in the competition, to provide researchers with a benchmark problem and to establish the state of the art for this benchmark, with the aim to foster and facilitate research in this area. The competition used data from the Monash Microgrid, as well as weather data and energy market data. It then focused on two main challenges: forecasting renewable energy production and demand, and obtaining an optimal schedule for the activities (lectures) and on-site batteries that lead to the lowest cost of energy. The most accurate forecasts were obtained by gradient-boosted tree and random forest models, and optimization was mostly performed using mixed integer linear and quadratic programming. The winning method predicted different scenarios and optimized over all scenarios jointly using a sample average approximation method.

We consider the end-to-end abstract-to-title generation problem, exploring seven recent transformer based models (including ChatGPT) fine-tuned on more than 30k abstract-title pairs from NLP and machine learning venues. As an extension, we also consider the harder problem of generating humorous paper titles. For the latter, we compile the first large-scale humor annotated dataset for scientific papers in the NLP/ML domains, comprising almost 2.5k titles. We evaluate all models using human and automatic metrics. Our human evaluation suggests that our best end-to-end system performs similarly to human authors (but arguably slightly worse). Generating funny titles is more difficult, however, and our automatic systems clearly underperform relative to humans and often learn dataset artefacts of humor. Finally, ChatGPT, without any fine-tuning, performs on the level of our best fine-tuned system.

State-of-the-art poetry generation systems are often complex. They either consist of task-specific model pipelines, incorporate prior knowledge in the form of manually created constraints or both. In contrast, end-to-end models would not suffer from the overhead of having to model prior knowledge and could learn the nuances of poetry from data alone, reducing the degree of human supervision required. In this work, we investigate end-to-end poetry generation conditioned on styles such as rhyme, meter, and alliteration. We identify and address lack of training data and mismatching tokenization algorithms as possible limitations of past attempts. In particular, we successfully pre-train and release ByGPT5, a new token-free decoder-only language model, and fine-tune it on a large custom corpus of English and German quatrains annotated with our styles. We show that ByGPT5 outperforms other models such as mT5, ByT5, GPT-2 and ChatGPT, while also being more parameter efficient and performing favorably compared to humans. In addition, we analyze its runtime performance and introspect the model's understanding of style conditions. We make our code, models, and datasets publicly available.

State-of-the-art machine translation evaluation metrics are based on black-box language models. Hence, recent works consider their explainability with the goals of better understandability for humans and better metric analysis, including failure cases. In contrast, we explicitly leverage explanations to boost the metrics' performance. In particular, we perceive explanations as word-level scores, which we convert, via power means, into sentence-level scores. We combine this sentence-level score with the original metric to obtain a better metric. Our extensive evaluation and analysis across 5 datasets, 5 metrics and 4 explainability techniques shows that some configurations reliably improve the original metrics' correlation with human judgment. On two held datasets for testing, we obtain improvements in 15/18 resp. 4/4 cases. The gains in Pearson correlation are up to 0.032 resp. 0.055. We make our code available.

We apply the vision transformer, a deep machine learning model build around the attention mechanism, on mel-spectrogram representations of raw audio recordings. When adding mel-based data augmentation techniques and sample-weighting, we achieve comparable performance on both (PRS and CCS challenge) tasks of ComParE21, outperforming most single model baselines. We further introduce overlapping vertical patching and evaluate the influence of parameter configurations. Index Terms: audio classification, attention, mel-spectrogram, unbalanced data-sets, computational paralinguistics

We introduce organism networks, which function like a single neural network but are composed of several neural particle networks; while each particle network fulfils the role of a single weight application within the organism network, it is also trained to self-replicate its own weights. As organism networks feature vastly more parameters than simpler architectures, we perform our initial experiments on an arithmetic task as well as on simplified MNIST-dataset classification as a collective. We observe that individual particle networks tend to specialise in either of the tasks and that the ones fully specialised in the secondary task may be dropped from the network without hindering the computational accuracy of the primary task. This leads to the discovery of a novel pruning-strategy for sparse neural networks

Common to all different kinds of recurrent neural networks (RNNs) is the intention to model relations between data points through time. When there is no immediate relationship between subsequent data points (like when the data points are generated at random, e.g.), we show that RNNs are still able to remember a few data points back into the sequence by memorizing them by heart using standard backpropagation. However, we also show that for classical RNNs, LSTM and GRU networks the distance of data points between recurrent calls that can be reproduced this way is highly limited (compared to even a loose connection between data points) and subject to various constraints imposed by the type and size of the RNN in question. This implies the existence of a hard limit (way below the information-theoretic one) for the distance between related data points within which RNNs are still able to recognize said relation.

Overfitting is a problem in Convolutional Neural Networks (CNN) that causes poor generalization of models on unseen data. To remediate this problem, many new and diverse data augmentation methods (DA) have been proposed to supplement or generate more training data, and thereby increase its quality. In this work, we propose a new data augmentation algorithm: VoronoiPatches (VP). We primarily utilize non-linear recombination of information within an image, fragmenting and occluding small information patches. Unlike other DA methods, VP uses small convex polygon-shaped patches in a random layout to transport information around within an image. Sudden transitions created between patches and the original image can, optionally, be smoothed. In our experiments, VP outperformed current DA methods regarding model variance and overfitting tendencies. We demonstrate data augmentation utilizing non-linear re-combination of information within images, and non-orthogonal shapes and structures improves CNN model robustness on unseen data.

Recurrent neural networks are capable of learning the dynamics of an unknown nonlinear system purely from input-output measurements. However, the resulting models do not provide any stability guarantees on the input-output mapping. In this work, we represent a recurrent neural network as a linear time-invariant system with nonlinear disturbances. By introducing constraints on the parameters, we can guarantee finite gain stability and incremental finite gain stability. We apply this identification method to learn the motion of a four-degrees-of-freedom ship that is moving in open water and compare it against other purely learning-based approaches with unconstrained parameters. Our analysis shows that the constrained recurrent neural network has a lower prediction accuracy on the test set, but it achieves comparable results on an out-of-distribution set and respects stability conditions.