3 papers
cs.LG2025
Valid Property-Enhanced Contrastive Learning for Targeted Optimization & Resampling for Novel Drug Design
Amartya Banerjee, Somnath Kar, Anirban Pal +1
Efficiently steering generative models toward pharmacologically relevant regions of chemical space remains a major obstacle in molecular drug discovery under low-data regimes. We p…
cs.LG2025
Adaptive Multimodal Protein Plug-and-Play with Diffusion-Based Priors
Amartya Banerjee, Xingyu Xu, Caroline Moosmüller +1
In an inverse problem, the goal is to recover an unknown parameter (e.g., an image) that has typically undergone some lossy or noisy transformation during measurement. Recently, de…
cs.LG2025
Efficient Trajectory Inference in Wasserstein Space Using Consecutive Averaging
Amartya Banerjee, Harlin Lee, Nir Sharon +1
Capturing data from dynamic processes through cross-sectional measurements is seen in many fields, such as computational biology. Trajectory inference deals with the challenge of r…