arXiv subjects

Sepideh Maleki

Publications and source records attributed to Sepideh Maleki.

6 recordsLinked to original sources

arXiv2026

LLM-Guided Retrieval for Prediction of Molecular Perturbation Responses

Predicting transcriptomic responses to small-molecule perturbations across cell lines is central to drug discovery, but exhaustive profiling of drug-cell combinations is infeasible. We frame molecular perturbation prediction as retrieve-and-aggregate: approximate an unmeasured drug's response in a cell line by aggregating measured responses of a small set of biologically related compounds. We propose LLM-Guided Retrieval (LGR), where a large language model (LLM) ranks candidate neighbor drugs (restricted to those profiled in the target cell line); after which a fixed mean aggregator combines their observed expression deltas to form the prediction. We evaluate on the Tahoe-100M single-cell perturbation atlas under unseen-drug, unseen-cell-line, and open-world regimes. LGR consistently improves over drug mean, ChemCPA, and chemistry-based kNN baselines, with the strongest gains for unseen cell-line generalization, where it achieves higher correlation and lower error than mean baselines. Across settings, LGR improves directional (sign) accuracy of gene regulation, indicating better recovery of biologically meaningful perturbation effects even when magnitude-based metrics are similar. These results suggest that retrieval quality, rather than predictor complexity, is a key driver of zero-shot molecular perturbation prediction, and that LLMs can provide a useful biological prior when used as constrained retrieval modules.

cs.LG↗

arXiv2025

HyperQuery: Beyond Binary Link Prediction

Groups with complex set intersection relations are a natural way to model a wide array of data, from the formation of social groups to the complex protein interactions which form the basis of biological life. One approach to representing such higher order relationships is as a hypergraph. However, efforts to apply machine learning techniques to hypergraph structured datasets have been limited thus far. In this paper, we address the problem of link prediction in knowledge hypergraphs as well as simple hypergraphs and develop a novel, simple, and effective optimization architecture that addresses both tasks. Additionally, we introduce a novel feature extraction technique using node level clustering and we show how integrating data from node-level labels can improve system performance. Our self-supervised approach achieves significant improvement over state of the art baselines on several hyperedge prediction and knowledge hypergraph completion benchmarks.

cs.LG↗

arXiv2024

Efficient Fine-Tuning of Single-Cell Foundation Models Enables Zero-Shot Molecular Perturbation Prediction

Predicting transcriptional responses to novel drugs provides a unique opportunity to accelerate biomedical research and advance drug discovery efforts. However, the inherent complexity and high dimensionality of cellular responses, combined with the extremely limited available experimental data, makes the task challenging. In this study, we leverage single-cell foundation models (FMs) pre-trained on tens of millions of single cells, encompassing multiple cell types, states, and disease annotations, to address molecular perturbation prediction. We introduce a drug-conditional adapter that allows efficient fine-tuning by training less than 1% of the original foundation model, thus enabling molecular conditioning while preserving the rich biological representation learned during pre-training. The proposed strategy allows not only the prediction of cellular responses to novel drugs, but also the zero-shot generalization to unseen cell lines. We establish a robust evaluation framework to assess model performance across different generalization tasks, demonstrating state-of-the-art results across all settings, with significant improvements in the few-shot and zero-shot generalization to new cell lines compared to existing baselines.

cs.LG↗

arXiv2023

Community Detection in Hypergraphs via Mutual Information Maximization

The hypergraph community detection problem seeks to identify groups of related nodes in hypergraph data. We propose an information-theoretic hypergraph community detection algorithm which compresses the observed data in terms of community labels and community-edge intersections. This algorithm can also be viewed as maximum-likelihood inference in a degree-corrected microcanonical stochastic blockmodel. We perform the inference/compression step via simulated annealing. Unlike several recent algorithms based on canonical models, our microcanonical algorithm does not require inference of statistical parameters such as node degrees or pairwise group connection rates. Through synthetic experiments, we find that our algorithm succeeds down to recently-conjectured thresholds for sparse random hypergraphs. We also find competitive performance in cluster recovery tasks on several hypergraph data sets.

cs.DM↗

arXiv2022

Scalable Hypergraph Embedding System

Many problems such as node classification and link prediction in network data can be solved using graph embeddings. However, it is difficult to use graphs to capture non-binary relations such as communities of nodes. These kinds of complex relations are expressed more naturally as hypergraphs. While hypergraphs are a generalization of graphs, state-of-the-art graph embedding techniques are not adequate for solving prediction and classification tasks on large hypergraphs accurately in reasonable time. In this paper, we introduce HyperNetVec, a novel hierarchical framework for scalable unsupervised hypergraph embedding. HyperNetVec exploits shared-memory parallelism and is capable of generating high quality embeddings for real-world hypergraphs with millions of nodes and hyperedges in only a couple of minutes while existing hypergraph systems either fail for such large hypergraphs or may take days to produce the embeddings.

cs.SI↗

arXiv2020

BiPart: A Parallel and Deterministic Multilevel Hypergraph Partitioner

Hypergraph partitioning is used in many problem domains including VLSI design, linear algebra, Boolean satisfiability, and data mining. Most versions of this problem are NP-complete or NP-hard, so practical hypergraph partitioners generate approximate partitioning solutions for all but the smallest inputs. One way to speed up hypergraph partitioners is to exploit parallelism. However, existing parallel hypergraph partitioners are not deterministic, which is considered unacceptable in domains like VLSI design where the same partitions must be produced every time a given hypergraph is partitioned. In this paper, we describe BiPart, the first deterministic, parallel hypergraph partitioner. Experimental results show that BiPart outperforms state-of-the-art hypergraph partitioners in runtime and partition quality while generating partitions deterministically.

cs.DC↗