12 accepted papers
Large language models (LLMs) often produce confident yet incorrect responses, and uncertainty quantification is one potential solution to more robust usage. Recent works routinely rely on self-consistency to estimate aleatoric uncertainty (AU), yet this proxy collapses when models are overconfident…
Reasoning about subjective natural language descriptions, such as opinions and preferences, is a challenging topic that largely remains unsolved to date. In particular, state-of-the-art large language models (LLMs) perform disappointingly in this task, show strong biases, and do not meet the interpr…
Recent research in molecular discovery has primarily been devoted to small, drug-like molecules, leaving many similarly important applications in material design without adequate technology. These applications often rely on more complex molecular structures with fewer examples that are carefully des…
The prediction of molecular properties is a crucial task in the field of material and drug discovery. The potential benefits of using deep learning techniques are reflected in the wealth of recent literature. Still, these techniques are faced with a common challenge in practice: Labeled data are lim…
Self-supervised learning (SSL) has great potential for molecular representation learning given the complexity of molecular graphs, the large amounts of unlabelled data available, the considerable cost of obtaining labels experimentally, and the hence often only small training datasets. The importanc…
Generating commonsense explanations requires reasoning about commonsense knowledge beyond what is explicitly mentioned in the context. Existing models use commonsense knowledge graphs such as ConceptNet to extract a subgraph of relevant knowledge pertaining to concepts in the input. However, due to…
Transformer models have recently gained popularity in graph representation learning as they have the potential to learn complex relationships beyond the ones captured by regular graph neural networks. The main research question is how to inject the structural bias of graphs into the transformer arch…
The problem of molecular generation has received significant attention recently. Existing methods are typically based on deep neural networks and require training on large datasets with tens of thousands of samples. In practice, however, the size of class-specific chemical datasets is usually limite…
For many years, link prediction on knowledge. graphs has been a purely transductive task, not allowing for reasoning on unseen entities. Recently, increasing efforts are put into exploring semi- and fully inductive scenarios, enabling inference over unseen and emerging entities. Still, all these…
Automated theorem provers have traditionally relied on manually tuned heuristics to guide how they perform proof search. Deep reinforcement learning has been proposed as a way to obviate the need for such heuristics, however, its deployment in automated theorem proving remains a challenge. In this p…
Over the last several decades, software has been woven into the fabric of every aspect of our society. As software development surges and code infrastructure of enterprise applications ages, it is now more critical than ever to increase software development productivity and modernize legacy applicat…
Graph-structured data ubiquitously appears in science and engineering. Graph neural networks (GNNs) are designed to exploit the relational inductive bias exhibited in graphs; they have been shown to outperform other forms of neural networks in scenarios where structure information supplements node f…