most citedA Large Scale Investigation of Scaling Limits in Chemical Language Models

1 citations · 1 across the 7 of their papers we have counts for

collaborators

7 papers

q-bio.BM2026

An Integrative Computational Approach to Predict Viral Epitopes by Targeting the MHC-TCR Complexation

Jaya Vasavi Pamidimukkala, Roshan Balaji, Nirav Pravinbhai Bhatt +1

T-cell immunity acts as a major defense system against controlling viral infections in vertebrates. During viral entry, innate immune cells degrade the viral proteins (antigens) an…

cs.LG2026

OSIL: Learning Offline Safe Imitation Policies with Safety Inferred from Non-preferred Trajectories

Returaj Burnwal, Nirav Pravinbhai Bhatt, Balaraman Ravindran

This work addresses the problem of offline safe imitation learning (IL), where the goal is to learn safe and reward-maximizing policies from demonstrations that do not have per-tim…

cs.IR2025

BiCA: Effective Biomedical Dense Retrieval with Citation-Aware Hard Negatives

Aarush Sinha, Pavan Kumar S, Roshan Balaji +1

Hard negatives are essential for training effective retrieval models. Hard-negative mining typically relies on ranking documents using cross-encoders or static embedding models bas…

cs.LG2025

SafeMIL: Learning Offline Safe Imitation Policy from Non-Preferred Trajectories

Returaj Burnwal, Nirav Pravinbhai Bhatt, Balaraman Ravindran

In this work, we study the problem of offline safe imitation learning (IL). In many real-world settings, online interactions can be risky, and accurately specifying the reward and…

cs.LG2025

Learning from Observation: A Survey of Recent Advances

Returaj Burnwal, Hriday Mehta, Nirav Pravinbhai Bhatt +1

Imitation Learning (IL) algorithms offer an efficient way to train an agent by mimicking an expert's behavior without requiring a reward function. IL algorithms often necessitate a…

cs.LG2025

Functional Groups are All you Need for Chemically Interpretable Molecular Property Prediction

Roshan Balaji, Joe Bobby, Nirav Pravinbhai Bhatt

Molecular property prediction using deep learning (DL) models has accelerated drug and materials discovery, but the resulting DL models often lack interpretability, hindering their…

cs.LG2025★ 1 cited

A Large Scale Investigation of Scaling Limits in Chemical Language Models

Kamran Chitsaz, Roshan Balaji, Quentin Fournier +2

Chemical Language Models (CLMs) are increasingly used in de novo drug design, driven by recent growth in model scale, compute, and dataset size. However, the relationship between d…