Search for: All records

Generating molecular structures with desired properties is a critical task with broad applications in drug discovery and materials design. We propose 3M-Diffusion, a novel multi-modal molecular graph generation method, to generate diverse, ideally novel molecular structures with desired properties. 3M-Diffusion encodes molecular graphs into a graph latent space which it then aligns with the text space learned by encoder based LLMs from textual descriptions. It then reconstructs the molecular structure and atomic attributes based on the given text descriptions using the molecule decoder. It then learns a probabilistic mapping from the text space to the latent molecular graph space using a diffusion model. The results of our extensive experiments on several datasets demonstrate that 3M-Diffusion can generate high-quality, novel and diverse molecular graphs that semantically match the textual description provided. The code is available on github. 

We consider the problem of learning causal relationships from relational data. Existing approaches rely on queries to a relational conditional independence (RCI) oracle to establish and orient causal relations in such a setting. In practice, queries to a RCI oracle have to be replaced by reliable tests for RCI against available data. Relational data present several unique challenges in testing for RCI. We study the conditions under which traditional iid-based CI tests yield reliable answers to RCI queries against relational data. We show how to con- duct CI tests against relational data to robustly recover the underlying relational causal structure. Results of our experiments demonstrate the effectiveness of our proposed approach.