Auditing and Generating Synthetic Data with Controllable Trust Trade-offs

Data collected from the real world tends to be biased, unbalanced, and at risk of exposing sensitive and private information. This reality has given rise to the idea of creating synthetic datasets to alleviate risk, bias, harm, and privacy concerns inherent in the real data. This concept relies on Generative AI models to produce unbiased, privacy-preserving synthetic data while being true to the real data. In this new paradigm, how can we tell if this approach delivers on its promises? We present an auditing framework that offers a holistic assessment of synthetic datasets and AI models trained on them, centered around bias and discrimination prevention, fidelity to the real data, utility, robustness, and privacy preservation. We showcase our framework by auditing multiple generative models on diverse use cases, including education, healthcare, banking, human resources, and across different modalities, from tabular, to time-series, to natural language. Our use cases demonstrate the importance of a holistic assessment in order to ensure compliance with socio-technical safeguards that regulators and policymakers are increasingly enforcing. For this purpose, we introduce the trust index that ranks multiple synthetic datasets based on their prescribed safeguards and their desired trade-offs. Moreover, we devise a trust-index-driven model selection and cross-validation procedure via auditing in the training loop that we showcase on a class of transformer models that we dub TrustFormers, across different modalities. This trust-driven model selection allows for controllable trust trade-offs in the resulting synthetic data. We instrument our auditing framework with workflows that connect different stakeholders from model development to audit and certification via a synthetic data auditing report.

Cloud-Based Real-Time Molecular Screening Platform with MolFormer

With the prospect of automating a number of chemical tasks with high fidelity, chemical language processing models are emerging at a rapid speed. Here, we present a cloud-based real-time platform that allows users to virtually screen molecules of interest. For this purpose, molecular embeddings inferred from a recently proposed large chemical language model, named MolFormer, are leveraged. The platform currently supports three tasks: nearest neighbor retrieval, chemical space visualization, and property prediction. Based on the functionalities of this platform and results obtained, we believe that such a platform can play a pivotal role in automating chemistry and chemical engineering research, as well as assist in drug discovery and material design tasks. A demo of our platform is provided at \url{www.ibm.biz/molecular_demo}.

G2L: A Geometric Approach for Generating Pseudo-labels that Improve Transfer Learning

Transfer learning is a deep-learning technique that ameliorates the problem of learning when human-annotated labels are expensive and limited. In place of such labels, it uses instead the previously trained weights from a well-chosen source model as the initial weights for the training of a base model for a new target dataset. We demonstrate a novel but general technique for automatically creating such source models. We generate pseudo-labels according to an efficient and extensible algorithm that is based on a classical result from the geometry of high dimensions, the Cayley-Menger determinant. This G2L (``geometry to label'') method incrementally builds up pseudo-labels using a greedy computation of hypervolume content. We demonstrate that the method is tunable with respect to expected accuracy, which can be forecast by an information-theoretic measure of dataset similarity (divergence) between source and target. The results of 280 experiments show that this mechanical technique generates base models that have similar or better transferability compared to a baseline of models trained on extensively human-annotated ImageNet1K labels, yielding an overall error decrease of 0.43\%, and an error decrease in 4 out of 5 divergent datasets tested.

Do Large Scale Molecular Language Representations Capture Important Structural Information?

Predicting chemical properties from the structure of a molecule is of great importance in many applications including drug discovery and material design. Machine learning based molecular property prediction holds the promise of enabling accurate predictions at much less complexity, when compared to, for example Density Functional Theory (DFT) calculations. Features extracted from molecular graphs, using graph neural nets in a supervised manner, have emerged as strong baselines for such tasks. However, the vast chemical space together with the limited availability of labels makes supervised learning challenging, calling for learning a general-purpose molecular representation. Recently, pre-trained transformer-based language models (PTLMs) on large unlabeled corpus have produced state-of-the-art results in many downstream natural language processing tasks. Inspired by this development, here we present molecular embeddings obtained by training an efficient transformer encoder model, referred to as MoLFormer. This model was employed with a linear attention mechanism and highly paralleized training on 1D SMILES sequences of 1.1 billion unlabeled molecules from the PubChem and ZINC datasets. Experiments show that the learned molecular representation performs competitively, when compared to existing graph-based and fingerprint-based supervised learning baselines, on the challenging tasks of predicting properties of QM8 and QM9 molecules. Further task-specific fine-tuning of the MoLFormerr representation improves performance on several of those property prediction benchmarks. These results provide encouraging evidence that large-scale molecular language models can capture sufficient structural information to be able to accurately predict quantum chemical properties and beyond.

Image Captioning as an Assistive Technology: Lessons Learned from VizWiz 2020 Challenge

Image captioning has recently demonstrated impressive progress largely owing to the introduction of neural network algorithms trained on curated dataset like MS-COCO. Often work in this field is motivated by the promise of deployment of captioning systems in practical applications. However, the scarcity of data and contexts in many competition datasets renders the utility of systems trained on these datasets limited as an assistive technology in real-world settings, such as helping visually impaired people navigate and accomplish everyday tasks. This gap motivated the introduction of the novel VizWiz dataset, which consists of images taken by the visually impaired and captions that have useful, task-oriented information. In an attempt to help the machine learning computer vision field realize its promise of producing technologies that have positive social impact, the curators of the VizWiz dataset host several competitions, including one for image captioning. This work details the theory and engineering from our winning submission to the 2020 captioning competition. Our work provides a step towards improved assistive image captioning systems.

P2L: Predicting Transfer Learning for Images and Semantic Relations

Transfer learning enhances learning across tasks, by leveraging previously learned representations -- if they are properly chosen. We describe an efficient method to accurately estimate the appropriateness of a previously trained model for use in a new learning task. We use this measure, which we call "Predict To Learn" ("P2L"), in the two very different domains of images and semantic relations, where it predicts, from a set of "source" models, the one model most likely to produce effective transfer for training a given "target" model. We validate our approach thoroughly, by assembling a collection of candidate source models, then fine-tuning each candidate to perform each of a collection of target tasks, and finally measuring how well transfer has been enhanced. Across 95 tasks within multiple domains (images classification and semantic relations), the P2L approach was able to select the best transfer learning model on average, while the heuristic of choosing model trained with the largest data set selected the best model in only 55 cases. These results suggest that P2L captures important information in common between source and target tasks, and that this shared informational structure contributes to successful transfer learning more than simple data size.