Carl K. Edwards

Carl Edwards, Aakanksha Naik, Tushar Khot et al. · cmu

Predicting synergistic drug combinations can help accelerate discovery of cancer treatments, particularly therapies personalized to a patient's specific tumor via biopsied cells. In this paper, we propose a novel setting and models for in-context drug synergy learning. We are given a small "personalized dataset" of 10-20 drug synergy relationships in the context of specific cancer cell targets. Our goal is to predict additional drug synergy relationships in that context. Inspired by recent work that pre-trains a GPT language model (LM) to "in-context learn" common function classes, we devise novel pre-training schemes that enable a GPT model to in-context learn "drug synergy functions". Our model -- which does not use any textual corpora, molecular fingerprints, protein interaction or any other domain-specific knowledge -- is able to achieve competitive results. We further integrate our in-context approach with a genetic algorithm to optimize model prompts and select synergy candidates to test after conducting a patient biopsy. Finally, we explore a novel task of inverse drug design which can potentially enable the design of drugs that synergize specifically to target a given patient's "personalized dataset". Our findings can potentially have an important impact on precision cancer medicine, and also raise intriguing questions on non-textual pre-training for LMs.

Carl Edwards, Tuan Lai, Kevin Ros et al.

We present $\textbf{MolT5}$ $-$ a self-supervised learning framework for pretraining models on a vast amount of unlabeled natural language text and molecule strings. $\textbf{MolT5}$ allows for new, useful, and challenging analogs of traditional vision-language tasks, such as molecule captioning and text-based de novo molecule generation (altogether: translation between molecules and language), which we explore for the first time. Since $\textbf{MolT5}$ pretrains models on single-modal data, it helps overcome the chemistry domain shortcoming of data scarcity. Furthermore, we consider several metrics, including a new cross-modal embedding-based metric, to evaluate the tasks of molecule captioning and text-based molecule generation. Our results show that $\textbf{MolT5}$-based models are able to generate outputs, both molecules and captions, which in many cases are high quality.

Carl Edwards, Qingyun Wang, Lawrence Zhao et al.

Language-molecule models have emerged as an exciting direction for molecular discovery and understanding. However, training these models is challenging due to the scarcity of molecule-language pair datasets. At this point, datasets have been released which are 1) small and scraped from existing databases, 2) large but noisy and constructed by performing entity linking on the scientific literature, and 3) built by converting property prediction datasets to natural language using templates. In this document, we detail the $\textit{L+M-24}$ dataset, which has been created for the Language + Molecules Workshop shared task at ACL 2024. In particular, $\textit{L+M-24}$ is designed to focus on three key benefits of natural language in molecule design: compositionality, functionality, and abstraction.

Akul Goyal, Carl Edwards

Existing work within transfer learning often follows a two-step process -- pre-training over a large-scale source domain and then finetuning over limited samples from the target domain. Yet, despite its popularity, this methodology has been shown to suffer in the presence of distributional shift -- specifically when the output spaces diverge. Previous work has focused on increasing model performance within this setting by identifying and classifying only the shared output classes between distributions. However, these methods are inherently limited as they ignore classes outside the shared class set, disregarding potential information relevant to the model transfer. This paper proposes a new process for few-shot transfer learning that selects and weighs classes from the source domain to optimize the transfer between domains. More concretely, we use Wasserstein distance to choose a set of source classes and their weights that minimize the distance between the source and target domain. To justify our proposed algorithm, we provide a generalization analysis of the performance of the learned classifier over the target domain and show that our method corresponds to a bound minimization algorithm. We empirically demonstrate the effectiveness of our approach (WaSS) by experimenting on several different datasets and presenting superior performance within various label shift settings, including the extreme case where the label spaces are disjoint.

Carl Edwards, Heng Ji

Most event extraction methods have traditionally relied on an annotated set of event types. However, creating event ontologies and annotating supervised training data are expensive and time-consuming. Previous work has proposed semi-supervised approaches which leverage seen (annotated) types to learn how to automatically discover new event types. State-of-the-art methods, both semi-supervised or fully unsupervised, use a form of reconstruction loss on specific tokens in a context. In contrast, we present a novel approach to semi-supervised new event type induction using a masked contrastive loss, which learns similarities between event mentions by enforcing an attention mechanism over the data minibatch. We further disentangle the discovered clusters by approximating the underlying manifolds in the data, which allows us to increase normalized mutual information and Fowlkes-Mallows scores by over 20% absolute. Building on these clustering results, we extend our approach to two new tasks: predicting the type name of the discovered clusters and linking them to FrameNet frames.