Predictive Chemistry Augmented with Text Retrieval

This paper focuses on using natural language descriptions to enhance predictive models in the chemistry field. Conventionally, chemoinformatics models are trained with extensive structured data manually extracted from the literature. In this paper, we introduce TextReact, a novel method that directly augments predictive chemistry with texts retrieved from the literature. TextReact retrieves text descriptions relevant for a given chemical reaction, and then aligns them with the molecular representation of the reaction. This alignment is enhanced via an auxiliary masked LM objective incorporated in the predictor training. We empirically validate the framework on two chemistry tasks: reaction condition recommendation and one-step retrosynthesis. By leveraging text retrieval, TextReact significantly outperforms state-of-the-art chemoinformatics models trained solely on molecular data.

LEMMA: Bootstrapping High-Level Mathematical Reasoning with Learned Symbolic Abstractions

Humans tame the complexity of mathematical reasoning by developing hierarchies of abstractions. With proper abstractions, solutions to hard problems can be expressed concisely, thus making them more likely to be found. In this paper, we propose Learning Mathematical Abstractions (LEMMA): an algorithm that implements this idea for reinforcement learning agents in mathematical domains. LEMMA augments Expert Iteration with an abstraction step, where solutions found so far are revisited and rewritten in terms of new higher-level actions, which then become available to solve new problems. We evaluate LEMMA on two mathematical reasoning tasks--equation solving and fraction simplification--in a step-by-step fashion. In these two domains, LEMMA improves the ability of an existing agent, both solving more problems and generalizing more effectively to harder problems than those seen during training.