CoqPilot, a plugin for LLM-based generation of proofs

We present CoqPilot, a VS Code extension designed to help automate writing of Coq proofs. The plugin collects the parts of proofs marked with the admit tactic in a Coq file, i.e., proof holes, and combines LLMs along with non-machine-learning methods to generate proof candidates for the holes. Then, CoqPilot checks if each proof candidate solves the given subgoal and, if successful, replaces the hole with it. The focus of CoqPilot is twofold. Firstly, we want to allow users to seamlessly combine multiple Coq generation approaches and provide a zero-setup experience for our tool. Secondly, we want to deliver a platform for LLM-based experiments on Coq proof generation. We developed a benchmarking system for Coq generation methods, available in the plugin, and conducted an experiment using it, showcasing the framework's possibilities. Demo of CoqPilot is available at: https://youtu.be/oB1Lx-So9Lo. Code at: https://github.com/JetBrains-Research/coqpilot

Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability

Co-crystallization is an accessible way to control physicochemical characteristics of organic crystals, which finds many biomedical applications. In this work, we present Generative Method for Co-crystal Design (GEMCODE), a novel pipeline for automated co-crystal screening based on the hybridization of deep generative models and evolutionary optimization for broader exploration of the target chemical space. GEMCODE enables fast de novo co-crystal design with target tabletability profiles, which is crucial for the development of pharmaceuticals. With a series of experimental studies highlighting validation and discovery cases, we show that GEMCODE is effective even under realistic computational constraints. Furthermore, we explore the potential of language models in generating co-crystals. Finally, we present numerous previously unknown co-crystals predicted by GEMCODE and discuss its potential in accelerating drug development.