5 accepted papers
At the core of the Transformer, the softmax normalizes the attention matrix to be right stochastic. Previous research has shown that this often de-stabilizes training and that enforcing the attention matrix to be doubly stochastic (through Sinkhorn’s algorithm) consistently improves performance acro…
While language models have exceptional capabilities at text generation, they lack a natural inductive bias for emitting numbers and thus struggle in tasks involving quantitative reasoning, especially arithmetic. One fundamental limitation is the nature of the Cross Entropy loss, which assumes a nomi…
Optimal Transport (OT) has fueled machine learning (ML) across many domains. When paired data measurements $(\boldsymbol{\mu}, \boldsymbol{\nu})$ are coupled to covariates, a challenging conditional distribution learning setting arises. Existing approaches for learning a *global* transport map param…
The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the potential to fuel a new era of data-driven automation in scientific…
The novel nature of SARS-CoV-2 calls for the development of efficient de novo drug design approaches. In this study, we propose an end-to-end framework, named CogMol (Controlled Generation of Molecules), for designing new drug-like small molecules targeting novel viral proteins with high affinity an…