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The analysis of tabular datasets is highly prevalent both in scientific research and real-world applications of Machine Learning (ML). Unlike many other ML tasks, Deep Learning (DL) models often do not outperform traditional methods in this…

Fast and accurate data-driven prediction of molecular properties is pivotal to scientific advancements across myriad chemical domains. Deep learning methods have recently garnered much attention, despite their inability to outperform…

Deep neural networks trained with different architectures, objectives, and datasets have been reported to converge on similar visual representations. However, what remains unknown is which visual properties models actually converge on and…

Advancements in machine learning for molecular property prediction have improved accuracy but at the expense of higher computational cost and longer training times. Recently, the Joint Multi-domain Pre-training (JMP) foundation model has…

Scaling deep learning models has been at the heart of recent revolutions in language modelling and image generation. Practitioners have observed a strong relationship between model size, dataset size, and performance. However,…

The best-performing models in ML are not interpretable. If we can explain why they outperform, we may be able to replicate these mechanisms and obtain both interpretability and performance. One example are decision trees and their…

Cancer drug response prediction (DRP) models present a promising approach towards precision oncology, tailoring treatments to individual patient profiles. While deep learning (DL) methods have shown great potential in this area, models that…

Large molecular representation models pre-trained on massive unlabeled data have shown great success in predicting molecular properties. However, these models may tend to overfit the fine-tuning data, resulting in over-confident predictions…

Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase…

Accurate molecular property prediction is central to drug discovery, yet graph neural networks often underperform in data-scarce regimes and fail to surpass traditional fingerprints. We introduce cross-graph inter-message passing (XIMP),…

A widely recognized limitation of molecular prediction models is their reliance on structures observed in the training data, resulting in poor generalization to out-of-distribution compounds. Yet in drug discovery, the compounds most…

We explore unique considerations involved in fitting ML models to data with very high precision, as is often required for science applications. We empirically compare various function approximation methods and study how they scale with…

Recent advances in statistical inference have significantly expanded the toolbox of probabilistic modeling. Historically, probabilistic modeling has been constrained to (i) very restricted model classes where exact or approximate…

Modern machine learning systems based on neural networks have shown great success in learning complex data patterns while being able to make good predictions on unseen data points. However, the limited interpretability of these systems…

Nowadays, machine learning models and applications have become increasingly pervasive. With this rapid increase in the development and employment of machine learning models, a concern regarding privacy has risen. Thus, there is a legitimate…

Machine Learning (ML) for Mineral Prospectivity Mapping (MPM) remains a challenging problem as it requires the analysis of associations between large-scale multi-modal geospatial data and few historical mineral commodity observations…

Tabular data represent one of the most prevalent data formats in applied machine learning, largely because they accommodate a broad spectrum of real-world problems. Existing literature has studied many of the shortcomings of neural…

Motivation: Drug discovery demands rapid quantification of compound-protein interaction (CPI). However, there is a lack of methods that can predict compound-protein affinity from sequences alone with high applicability, accuracy, and…

From the latter half of the last decade, there has been a growing interest in developing algorithms for automatically solving mathematical word problems (MWP). It is a challenging and unique task that demands blending surface level text…

Data-driven approaches such as deep learning can result in predictive models for material properties with exceptional accuracy and efficiency. However, in many applications, data is sparse, severely limiting their accuracy and…