Activity and property prediction models are the central workhorses in drug discovery and materials sciences, but currently, they have to be trained or fine-tuned for new tasks. Without training or fine-tuning, scientific language models could be used for such low-data tasks through their announced zero- and few-shot capabilities. However, their predictive quality at activity prediction is lacking. In this work, we envision a novel type of activity prediction model that is able to adapt to new prediction tasks at inference time, via understanding textual information describing the task. To this end, we propose a new architecture with separate modules for chemical and natural language inputs, and a contrastive pretraining objective on data from large biochemical databases. In extensive experiments, we show that our method CLAMP yields improved predictive performance on few-shot learning benchmarks and zero-shot problems in drug discovery. We attribute the advances of our method to the modularized architecture and to our pre-training objective.

Music recommender systems have become a key technology to support the interaction of users with the increasingly larger music catalogs of on-line music streaming services, on-line music shops, and personal devices. An important task in music recommender systems is the automated continuation of music playlists, that enables the recommendation of music streams adapting to given (possibly short) listening sessions. Previous works have shown that applying collaborative filtering to collections of curated music playlists reveals underlying playlist-song co-occurrence patterns that are useful to predict playlist continuations. However, most music collections exhibit a pronounced long-tailed distribution. The majority of songs occur only in few playlists and, as a consequence, they are poorly represented by collaborative filtering. We introduce two feature-combination hybrid recommender systems that extend collaborative filtering by integrating the collaborative information encoded in curated music playlists with any type of song feature vector representation. We conduct off-line experiments to assess the performance of the proposed systems to recover withheld playlist continuations, and we compare them to competitive pure and hybrid collaborative filtering baselines. The results of the experiments indicate that the introduced feature-combination hybrid recommender systems can more accurately predict fitting playlist continuations as a result of their improved representation of songs occurring in few playlists.

Providing diversity in recommendations has shown to positively influence the user's subjective evaluations such as satisfaction. However, it is often unknown how much diversity a recommendation set needs to consist of. In this work, we explored how music users of Last.fm apply diversity in their listening behavior. We analyzed a dataset with the music listening history of 53,309 Last.fm users capturing their total listening events until August 2014. We complemented this dataset with The Echo Nest features and Hofstede's cultural dimensions to explore how music diversity is applied across countries. Between 47 countries, we found distinct relationships between the cultural dimensions and music diversity variables. These results suggest that different country-based diversity measurements should be considered when applied to a recommendation set in order to maximize the user's subjective evaluations. The country-based relationships also provide opportunities for recommender systems to personalize experiences when user data is limited by being able to rely on the user's demographics.

Music information retrieval and music recommendation are seeing a paradigm shift towards methods that incorporate user context aspects. However, structured experiments on a standardized music dataset to investigate the effects of doing so are scarce. In this paper, we compare performance of various combinations of collaborative filtering and geospatial as well as cultural user models for the task of music recommendation. To this end, we propose a geospatial model that uses GPS coordinates and a cultural model that uses semantic locations (continent, country, and state of the user). We conduct experiments on a novel standardized music collection, the ``Million Musical Tweets Dataset'' of listening events extracted from microblogs. Overall, we find that modeling listeners' location via Gaussian mixture models and computing similarities from these outperforms both cultural user models and collaborative filtering.