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Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…

Representation learning is central to graph machine learning, powering tasks such as link prediction and node classification. However, most graph embeddings are hard to interpret, offering limited insight into how learned features relate to…

Scaffold based drug discovery (SBDD) is a technique for drug discovery which pins chemical scaffolds as the framework of design. Scaffolds, or molecular frameworks, organize the design of compounds into local neighborhoods. We formalize…

Neural embedding approaches have become a staple in the fields of computer vision, natural language processing, and more recently, graph analytics. Given the pervasive nature of these algorithms, the natural question becomes how to exploit…

Graph Convolution Network (GCN) has been widely applied in recommender systems for its representation learning capability on user and item embeddings. However, GCN is vulnerable to noisy and incomplete graphs, which are common in real…

Many datasets take the form of a bipartite graph where two types of nodes are connected by relationships, like the movies watched by a user or the tags associated with a file. The partitioning of the bipartite graph could be used to fasten…

Both knowledge graphs and user-item interaction graphs are frequently used in recommender systems due to their ability to provide rich information for modeling users and items. However, existing studies often focused on one of these sources…

Bipartite graph embedding has recently attracted much attention due to the fact that bipartite graphs are widely used in various application domains. Most previous methods, which adopt random walk-based or reconstruction-based objectives,…

Assembly-based tools provide a powerful modeling paradigm for non-expert shape designers. However, choosing a component from a large shape repository and aligning it to a partial assembly can become a daunting task. In this paper we…

We describe a first open-access database of experimentally investigated hybrid organic-inorganic materials with two-dimensional (2D) perovskite-like crystal structure. The database includes 515 compounds, containing 180 different organic…

Predicting a user's preference in a short anonymous interaction session instead of long-term history is a challenging problem in the real-life session-based recommendation, e.g., e-commerce and media stream. Recent research of the…

Computational approaches to exploring "chemical universes", i.e., very large sets, potentially infinite sets of compounds that can be constructed by a prescribed collection of reaction mechanisms, in practice suffer from a combinatorial…

Multi-robot systems of increasing size and complexity are used to solve large-scale problems, such as area exploration and search and rescue. A key decision in human-robot teaming is dividing a multi-robot system into teams to address…

This project develops an online, inductive recommendation system for newly listed products on e-commerce platforms, focusing on suggesting relevant new items to customers as they purchase other products. Using the Amazon Product…

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…

Recommender systems rely on Collaborative Filtering (CF) to predict user preferences by leveraging patterns in historical user-item interactions. While traditional CF methods primarily focus on learning compact vector embeddings for users…

The recent proliferation of publicly available graph-structured data has sparked an interest in machine learning algorithms for graph data. Since most traditional machine learning algorithms assume data to be tabular, embedding algorithms…

Graph-based recommender systems (GRSs) analyze the structural information in the graphical representation of data to make better recommendations, especially when the direct user-item relation data is sparse. Ranking-oriented GRSs that form…

Density based representations of atomic environments that are invariant under Euclidean symmetries have become a widely used tool in the machine learning of interatomic potentials, broader data-driven atomistic modelling and the…

Conversational recommender system (CRS), which combines the techniques of dialogue system and recommender system, has obtained increasing interest recently. In contrast to traditional recommender system, it learns the user preference better…