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 that we have imperfect knowledge of the space of possible reactions, meaning plans created by algorithms may not work in a laboratory. In this paper we propose a novel formulation of retrosynthesis in terms of stochastic processes to account for this uncertainty. We then propose a novel greedy algorithm called retro-fallback which maximizes the probability that at least one synthesis plan can be executed in the lab. Using in-silico benchmarks we demonstrate that retro-fallback generally produces better sets of synthesis plans than the popular MCTS and retro* algorithms.

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 results. However, the single-step predictors are mostly trained offline to optimize the single-step accuracy, without considering complete routes. Here, we leverage reinforcement learning (RL) to improve the single-step predictor, by using a tree-shaped MDP to optimize complete routes. Specifically, we propose a novel online training algorithm, called Planning with Dual Value Networks (PDVN), which alternates between the planning phase and updating phase. In PDVN, we construct two separate value networks to predict the synthesizability and cost of molecules, respectively. To maintain the single-step accuracy, we design a two-branch network structure for the single-step predictor. On the widely-used USPTO dataset, our PDVN algorithm improves the search success rate of existing multi-step planners (e.g., increasing the success rate from 85.79% to 98.95% for Retro$^{\ast}$, and reducing the number of model calls by half while solving 99.47% molecules for RetroGraph). Additionally, PDVN helps find shorter synthesis routes (e.g., reducing the average route length from 5.76 to 4.83 for Retro$^{\ast}$, and from 5.63 to 4.78 for RetroGraph).

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-scale datasets of urban scenes. To this end, we introduce a new benchmarking dataset, consisting of 49426 images (top-view and street-view) of 9674 buildings. These photos are further assembled, together with the geometric metadata. The dataset showcases various real-world challenges, such as occlusions, blur, partially visible objects, and a broad spectrum of buildings. We propose a new \emph{projection pooling layer}, creating a unified, top-view representation of the top-view and the side views in a high-dimensional space. It allows us to utilize the building and imagery metadata seamlessly. Introducing this layer improves classification accuracy -- compared to highly tuned baseline models -- indicating its suitability for building analysis.

In many applications one wants to identify identical subtrees of a program syntax tree. This identification should ideally be robust to alpha-renaming of the program, but no existing technique has been shown to achieve this with good efficiency (better than O(n2) in expression size). We present a new, asymptotically efficient way to hash modulo alpha-equivalence. A key insight of our method is to use a weak (commutative) hash combiner at exactly one point in the construction, which admits an algorithm with O(n (logn)2) time complexity. We prove that the use of the commutative combiner nevertheless yields a strong hash with low collision probability. Numerical benchmarks attest to the asymptotic behaviour of the method.