8 accepted papers
Geometrical interpretations of deep learning models offer insightful perspectives into their underlying mathematical structures. In this work, we introduce a novel approach that leverages differential geometry, particularly concepts from Riemannian geometry, to integrate multiple models into a unifi…
Recently, machine learning Hamiltonian (MLH) models have gained traction as fast approximations of electronic structures such as orbitals and electron densities, while also enabling direct evaluation of energies and forces from their predictions. However, despite their physical grounding, existing H…
Crystal modeling spans a family of conditional and unconditional generation tasks across different modalities, including crystal structure prediction (CSP) and *de novo* generation (DNG). While recent deep generative models have shown promising performance, they remain largely task-specific, lacking…
Pretraining molecular representations from large unlabeled data is essential for molecular property prediction due to the high cost of obtaining ground-truth labels. While there exist various 2D graph-based molecular pretraining approaches, these methods struggle to show statistically significant ga…
Transfer learning is a crucial technique for handling a small amount of data that is potentially related to other abundant data. However, most of the existing methods are focused on classification tasks using images and language datasets. Therefore, in order to expand the transfer learning scheme to…
Graph pooling is a crucial operation for encoding hierarchical structures within graphs. Most existing graph pooling approaches formulate the problem as a node clustering task which effectively captures the graph topology. Conventional methods ask users to specify an appropriate number of clusters a…
Optical Chemical Structure Recognition (OCSR) deals with the translation from chemical images to molecular structures, this being the main way chemical compounds are depicted in scientific documents. Traditionally, rule-based methods have followed a framework based on the detection of chemical entit…
Computational chemistry aims to autonomously design specific molecules with target functionality. Generative frameworks provide useful tools to learn continuous representations of molecules in a latent space. While modelers could optimize chemical properties, many generated molecules are not synthes…