arXiv subjects

Srayanta Mukherjee

Publications and source records attributed to Srayanta Mukherjee.

5 recordsLinked to original sources

arXiv2026

CellxPert: Inference-Time MCMC Steering of a Multi-Omics Single-Cell Foundation Model for In-Silico Perturbation

In this work, we introduce CellxPert, a scalable multimodal foundation model that unifies single-cell and spatial multi-omics within a common representation space. CellxPert jointly encodes transcriptomic (scRNA-seq), chromatin-accessibility (ATAC-seq), and surface-proteomic (CITE-seq) measurements, while directly incorporating MERFISH and imaging mass-cytometry data as 2D or 3D spatial-visual layers. CellxPert facilitates four key downstream tasks out of the box: (i) cell-type annotation across a broad ontology of 154 largely overlapping identities -- the largest label space addressed to date and a stringent test of fine-grained discrimination, (ii) efficient fine-tuning using Low Rank Adaptation (LoRA), (iii) genome-wide transcriptomic response prediction to in-silico perturbations (ISP), and (iv) seamless multi-omic integration across various assays and platforms. Unlike current single-cell foundation models, which approximate gene perturbations by deleting or reordering tokenized gene expression ranks, CellxPert employs a Metropolis-Hastings sampler whose proposal kernel uses the model's masked conditional distributions to transition to new transcriptomic states conditioned on the perturbed genes. This Markov-chain procedure mitigates out-of-distribution artifacts introduced by abrupt token manipulation and produces trajectories that are biologically interpretable. Evaluations on PBMC68K, Replogle Perturb-seq, Systema, and BMMC benchmarks show that CellxPert surpasses classical and state-of-the-art baselines in cell-type annotation, perturbation response prediction, and multi-omic integration.

q-bio.GN↗

arXiv2026

AI-Guided Discovery of Novel Ionic Liquid Solvents for Industrial CO2 Capture

We present an AI-driven approach to discover compounds with optimal properties for CO2 capture from flue gas-refinery emissions' primary source. Focusing on ionic liquids (ILs) as alternatives to traditional amine-based solvents, we successfully identify new IL candidates with high working capacity, manageable viscosity, favorable regeneration energy, and viable synthetic routes. Our approach follows a five-stage pipeline. First, we generate IL candidates by pairing available cation and anion molecules, then predict temperature- and pressure-dependent CO2 solubility and viscosity using a GNN-based molecular property prediction model. Next, we convert solubility to working capacity and regeneration energy via Van't Hoff modeling, and then find the best set of candidates using Pareto optimization, before finally filtering those based on feasible synthesis routes. We identify 36 feasible candidates that could enable 5-10% OPEX savings and up to 10% CAPEX reductions through lower regeneration energy requirements and reduced corrosivity-offering a novel carbon-capture strategy for refineries moving forward.

physics.chem-ph↗

arXiv2025

TEDDY: A Family Of Foundation Models For Understanding Single Cell Biology

Understanding the biological mechanisms of disease is crucial for medicine, and in particular, for drug discovery. AI-powered analysis of genome-scale biological data holds great potential in this regard. The increasing availability of single-cell RNA sequencing data has enabled the development of large foundation models for disease biology. However, existing foundation models only modestly improve over task-specific models in downstream applications. Here, we explored two avenues for improving single-cell foundation models. First, we scaled the pre-training data to a diverse collection of 116 million cells, which is larger than those used by previous models. Second, we leveraged the availability of large-scale biological annotations as a form of supervision during pre-training. We trained the \model family of models comprising six transformer-based state-of-the-art single-cell foundation models with 70 million, 160 million, and 400 million parameters. We vetted our models on several downstream evaluation tasks, including identifying the underlying disease state of held-out donors not seen during training, distinguishing between diseased and healthy cells for disease conditions and donors not seen during training, and probing the learned representations for known biology. Our models showed substantial improvement over existing works, and scaling experiments showed that performance improved predictably with both data volume and parameter count.

cs.LG↗

arXiv2024

Graph-Based Retriever Captures the Long Tail of Biomedical Knowledge

Large language models (LLMs) are transforming the way information is retrieved with vast amounts of knowledge being summarized and presented via natural language conversations. Yet, LLMs are prone to highlight the most frequently seen pieces of information from the training set and to neglect the rare ones. In the field of biomedical research, latest discoveries are key to academic and industrial actors and are obscured by the abundance of an ever-increasing literature corpus (the information overload problem). Surfacing new associations between biomedical entities, e.g., drugs, genes, diseases, with LLMs becomes a challenge of capturing the long-tail knowledge of the biomedical scientific production. To overcome this challenge, Retrieval Augmented Generation (RAG) has been proposed to alleviate some of the shortcomings of LLMs by augmenting the prompts with context retrieved from external datasets. RAG methods typically select the context via maximum similarity search over text embeddings. In this study, we show that RAG methods leave out a significant proportion of relevant information due to clusters of over-represented concepts in the biomedical literature. We introduce a novel information-retrieval method that leverages a knowledge graph to downsample these clusters and mitigate the information overload problem. Its retrieval performance is about twice better than embedding similarity alternatives on both precision and recall. Finally, we demonstrate that both embedding similarity and knowledge graph retrieval methods can be advantageously combined into a hybrid model that outperforms both, enabling potential improvements to biomedical question-answering models.

cs.CL↗

arXiv2018

ARMDN: Associative and Recurrent Mixture Density Networks for eRetail Demand Forecasting

Accurate demand forecasts can help on-line retail organizations better plan their supply-chain processes. The challenge, however, is the large number of associative factors that result in large, non-stationary shifts in demand, which traditional time series and regression approaches fail to model. In this paper, we propose a Neural Network architecture called AR-MDN, that simultaneously models associative factors, time-series trends and the variance in the demand. We first identify several causal features and use a combination of feature embeddings, MLP and LSTM to represent them. We then model the output density as a learned mixture of Gaussian distributions. The AR-MDN can be trained end-to-end without the need for additional supervision. We experiment on a dataset of an year's worth of data over tens-of-thousands of products from Flipkart. The proposed architecture yields a significant improvement in forecasting accuracy when compared with existing alternatives.

cs.LG↗