Saurabh Singal

Vineeth Dorna, D. Subhalingam, Keshav Kolluru et al.

3D generative models have shown significant promise in structure-based drug design (SBDD), particularly in discovering ligands tailored to specific target binding sites. Existing algorithms often focus primarily on ligand-target binding, characterized by binding affinity. Moreover, models trained solely on target-ligand distribution may fall short in addressing the broader objectives of drug discovery, such as the development of novel ligands with desired properties like drug-likeness, and synthesizability, underscoring the multifaceted nature of the drug design process. To overcome these challenges, we decouple the problem into molecular generation and property prediction. The latter synergistically guides the diffusion sampling process, facilitating guided diffusion and resulting in the creation of meaningful molecules with the desired properties. We call this guided molecular generation process as TAGMol. Through experiments on benchmark datasets, TAGMol demonstrates superior performance compared to state-of-the-art baselines, achieving a 22% improvement in average Vina Score and yielding favorable outcomes in essential auxiliary properties. This establishes TAGMol as a comprehensive framework for drug generation.

D. Subhalingam, Keshav Kolluru, Mausam et al.

In the e-commerce domain, the accurate extraction of attribute-value pairs (e.g., Brand: Apple) from product titles and user search queries is crucial for enhancing search and recommendation systems. A major challenge with neural models for this task is the lack of high-quality training data, as the annotations for attribute-value pairs in the available datasets are often incomplete. To address this, we introduce GenToC, a model designed for training directly with partially-labeled data, eliminating the necessity for a fully annotated dataset. GenToC employs a marker-augmented generative model to identify potential attributes, followed by a token classification model that determines the associated values for each attribute. GenToC outperforms existing state-of-the-art models, exhibiting upto 56.3% increase in the number of accurate extractions. Furthermore, we utilize GenToC to regenerate the training dataset to expand attribute-value annotations. This bootstrapping substantially improves the data quality for training other standard NER models, which are typically faster but less capable in handling partially-labeled data, enabling them to achieve comparable performance to GenToC. Our results demonstrate GenToC's unique ability to learn from a limited set of partially-labeled data and improve the training of more efficient models, advancing the automated extraction of attribute-value pairs. Finally, our model has been successfully integrated into IndiaMART, India's largest B2B e-commerce platform, achieving a significant increase of 20.2% in the number of correctly identified attribute-value pairs over the existing deployed system while achieving a high precision of 89.5%.