MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning

The efficacy of a drug depends on its binding affinity to the therapeutic target and pharmacokinetics. Deep learning (DL) has demonstrated remarkable progress in predicting drug efficacy. We develop MolDesigner, a human-in-the-loop web user-interface (UI), to assist drug developers leverage DL predictions to design more effective drugs. A developer can draw a drug molecule in the interface. In the backend, more than 17 state-of-the-art DL models generate predictions on important indices that are crucial for a drug's efficacy. Based on these predictions, drug developers can edit the drug molecule and reiterate until satisfaction. MolDesigner can make predictions in real-time with a latency of less than a second.

NUBIA: NeUral Based Interchangeability Assessor for Text Generation

We present NUBIA, a methodology to build automatic evaluation metrics for text generation using only machine learning models as core components. A typical NUBIA model is composed of three modules: a neural feature extractor, an aggregator and a calibrator. We demonstrate an implementation of NUBIA which outperforms metrics currently used to evaluate machine translation, summaries and slightly exceeds/matches state of the art metrics on correlation with human judgement on the WMT segment-level Direct Assessment task, sentence-level ranking and image captioning evaluation. The model implemented is modular, explainable and set to continuously improve over time.

Towards Neural Language Evaluators

We review three limitations of BLEU and ROUGE -- the most popular metrics used to assess reference summaries against hypothesis summaries, come up with criteria for what a good metric should behave like and propose concrete ways to use recent Transformers-based Language Models to assess reference summaries against hypothesis summaries.

Gradio: Hassle-Free Sharing and Testing of ML Models in the Wild

Accessibility is a major challenge of machine learning (ML). Typical ML models are built by specialists and require specialized hardware/software as well as ML experience to validate. This makes it challenging for non-technical collaborators and endpoint users (e.g. physicians) to easily provide feedback on model development and to gain trust in ML. The accessibility challenge also makes collaboration more difficult and limits the ML researcher's exposure to realistic data and scenarios that occur in the wild. To improve accessibility and facilitate collaboration, we developed an open-source Python package, Gradio, which allows researchers to rapidly generate a visual interface for their ML models. Gradio makes accessing any ML model as easy as sharing a URL. Our development of Gradio is informed by interviews with a number of machine learning researchers who participate in interdisciplinary collaborations. Their feedback identified that Gradio should support a variety of interfaces and frameworks, allow for easy sharing of the interface, allow for input manipulation and interactive inference by the domain expert, as well as allow embedding the interface in iPython notebooks. We developed these features and carried out a case study to understand Gradio's usefulness and usability in the setting of a machine learning collaboration between a researcher and a cardiologist.