5 accepted papers
Retrosynthesis is the task of planning a series of chemical reactions to create a desired molecule from simpler, buyable molecules. While previous works have proposed algorithms to find optimal solutions for a range of metrics (e.g. shortest, lowest-cost), these works generally overlook the fact tha…
Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially available starting materials, is a critical task in drug discovery and materials design. Recently, the combination of ML-based single-step reaction predictors with multi-step planners has led to promising re…
Recent advancements in deep learning-based modeling of molecules promise to accelerate in silico drug discovery. A plethora of generative models is available, building molecules either atom-by-atom and bond-by-bond or fragment-by-fragment. However, many drug discovery projects require a fixed scaffo…
Small datasets are ubiquitous in drug discovery as data generation is expensive and can be restricted for ethical reasons (e.g. in vivo experiments). A widely applied technique in early drug discovery to identify novel active molecules against a protein target is modelling quantitative structure-act…
We address six different classification tasks related to fine-grained building attributes: construction type, number of floors, pitch and geometry of the roof, facade material, and occupancy class. Tackling such a remote building analysis problem became possible only recently due to growing large-sc…