Edward Williams

Miles Wang-Henderson, Benjamin Kaufman, Edward Williams et al.

Batched synthesis and testing of molecular designs is the key bottleneck of drug development. There has been great interest in leveraging biomolecular foundation models as surrogates to accelerate this process. In this work, we show how to obtain scalable probabilistic surrogates of binding affinity for use in Batch Bayesian Optimization (Batch BO). This demands parallel acquisition functions that hedge between designs and the ability to rapidly sample from a joint predictive density to approximate them. Through the framework of Epistemic Neural Networks (ENNs), we obtain scalable joint predictive distributions of binding affinity on top of representations taken from large structure-informed models. Key to this work is an investigation into the importance of prior networks in ENNs and how to pretrain them on synthetic data to improve downstream performance in Batch BO. Their utility is demonstrated by rediscovering known potent EGFR inhibitors on a semi-synthetic benchmark in up to 5x fewer iterations, as well as potent inhibitors from a real-world small-molecule library in up to 10x fewer iterations, offering a promising solution for large-scale drug discovery applications.

Edward C. Williams, Grace Su, Sandra R. Schloen et al.

Twenty-five hundred years ago, the paperwork of the Achaemenid Empire was recorded on clay tablets. In 1933, archaeologists from the University of Chicago's Oriental Institute (OI) found tens of thousands of these tablets and fragments during the excavation of Persepolis. Many of these tablets have been painstakingly photographed and annotated by expert cuneiformists, and now provide a rich dataset consisting of over 5,000 annotated tablet images and 100,000 cuneiform sign bounding boxes. We leverage this dataset to develop DeepScribe, a modular computer vision pipeline capable of localizing cuneiform signs and providing suggestions for the identity of each sign. We investigate the difficulty of learning subtasks relevant to cuneiform tablet transcription on ground-truth data, finding that a RetinaNet object detector can achieve a localization mAP of 0.78 and a ResNet classifier can achieve a top-5 sign classification accuracy of 0.89. The end-to-end pipeline achieves a top-5 classification accuracy of 0.80. As part of the classification module, DeepScribe groups cuneiform signs into morphological clusters. We consider how this automatic clustering approach differs from the organization of standard, printed sign lists and what we may learn from it. These components, trained individually, are sufficient to produce a system that can analyze photos of cuneiform tablets from the Achaemenid period and provide useful transliteration suggestions to researchers. We evaluate the model's end-to-end performance on locating and classifying signs, providing a roadmap to a linguistically-aware transliteration system, then consider the model's potential utility when applied to other periods of cuneiform writing.

Siddharth Karamcheti, Edward C. Williams, Dilip Arumugam et al.

Robots operating alongside humans in diverse, stochastic environments must be able to accurately interpret natural language commands. These instructions often fall into one of two categories: those that specify a goal condition or target state, and those that specify explicit actions, or how to perform a given task. Recent approaches have used reward functions as a semantic representation of goal-based commands, which allows for the use of a state-of-the-art planner to find a policy for the given task. However, these reward functions cannot be directly used to represent action-oriented commands. We introduce a new hybrid approach, the Deep Recurrent Action-Goal Grounding Network (DRAGGN), for task grounding and execution that handles natural language from either category as input, and generalizes to unseen environments. Our robot-simulation results demonstrate that a system successfully interpreting both goal-oriented and action-oriented task specifications brings us closer to robust natural language understanding for human-robot interaction.