arXiv subjects

Meghana Kshirsagar

Publications and source records attributed to Meghana Kshirsagar.

8 recordsLinked to original sources

arXiv2026

RosettaSearch: Multi-Objective Inference-Time Search for Protein Sequence Design

We introduce RosettaSearch, an inference-time multi-objective optimization approach for backbone conditioned protein sequence design. We use large language models (LLMs) as a generative optimizer within a search algorithm capable of controlled exploration and exploitation, using rewards computed from RosettaFold3, a structure prediction model, under a strict computational budget. In a large-scale evaluation, we apply RosettaSearch to 400 suboptimal sequences generated by LigandMPNN (a state-of-the-art model trained for protein sequence design), recovering high-fidelity designs that LigandMPNN's single-pass decoding fails to produce. RosettaSearch's designs show improvements in structural fidelity metrics ranging between 18% to 68%, translating to a 2.5x improvement in design success rate. We observe that these gains in success rate are robust when RosettaSearch-designed sequences are evaluated with an independent structure prediction oracle (Chai-1) and generalize across two distinct LLM families (o4-mini and Gemini-3), with performance scaling consistently with reasoning capability. We further demonstrate that RosettaSearch improves the sequence fidelity of ProteinMPNN designs for de novo backbones from the Dayhoff atlas, showing that the approach generalizes beyond native protein structures to computationally generated backbones. We also demonstrate a multi-modal extension of RosettaSearch with vision-language models, where images of predicted protein structures are used as feedback to incorporate structural context to guide protein sequence generation. To our knowledge, this is the first large-scale demonstration that LLMs can serve as effective generative optimizers for backbone-conditioned protein sequence design, yielding systematic gains without any model retraining.

cs.LG↗

arXiv2024

Hip Fracture Patient Pathways and Agent-based Modelling

Increased healthcare demand is significantly straining European services. Digital solutions including advanced modelling techniques offer a promising solution to optimising patient flow without impacting day-to-day healthcare provision. In this work we outline an ongoing project that aims to optimise healthcare resources using agent-based simulations.

cs.CY↗

arXiv2023

A Novel ML-driven Test Case Selection Approach for Enhancing the Performance of Grammatical Evolution

Computational cost in metaheuristics such as Evolutionary Algorithms (EAs) is often a major concern, particularly with their ability to scale. In data-based training, traditional EAs typically use a significant portion, if not all, of the dataset for model training and fitness evaluation in each generation. This makes EAs suffer from high computational costs incurred during the fitness evaluation of the population, particularly when working with large datasets. To mitigate this issue, we propose a Machine Learning (ML)-driven Distance-based Selection (DBS) algorithm that reduces the fitness evaluation time by optimizing test cases. We test our algorithm by applying it to 24 benchmark problems from Symbolic Regression (SR) and digital circuit domains and then using Grammatical Evolution (GE) to train models using the reduced dataset. We use GE to test DBS on SR and produce a system flexible enough to test it on digital circuit problems further. The quality of the solutions is tested and compared against the conventional training method to measure the coverage of training data selected using DBS, i.e., how well the subset matches the statistical properties of the entire dataset. Moreover, the effect of optimized training data on run time and the effective size of the evolved solutions is analyzed. Experimental and statistical evaluations of the results show our method empowered GE to yield superior or comparable solutions to the baseline (using the full datasets) with smaller sizes and demonstrates computational efficiency in terms of speed.

cs.NE↗

arXiv2023

Assessment of Differentially Private Synthetic Data for Utility and Fairness in End-to-End Machine Learning Pipelines for Tabular Data

Differentially private (DP) synthetic data sets are a solution for sharing data while preserving the privacy of individual data providers. Understanding the effects of utilizing DP synthetic data in end-to-end machine learning pipelines impacts areas such as health care and humanitarian action, where data is scarce and regulated by restrictive privacy laws. In this work, we investigate the extent to which synthetic data can replace real, tabular data in machine learning pipelines and identify the most effective synthetic data generation techniques for training and evaluating machine learning models. We investigate the impacts of differentially private synthetic data on downstream classification tasks from the point of view of utility as well as fairness. Our analysis is comprehensive and includes representatives of the two main types of synthetic data generation algorithms: marginal-based and GAN-based. To the best of our knowledge, our work is the first that: (i) proposes a training and evaluation framework that does not assume that real data is available for testing the utility and fairness of machine learning models trained on synthetic data; (ii) presents the most extensive analysis of synthetic data set generation algorithms in terms of utility and fairness when used for training machine learning models; and (iii) encompasses several different definitions of fairness. Our findings demonstrate that marginal-based synthetic data generators surpass GAN-based ones regarding model training utility for tabular data. Indeed, we show that models trained using data generated by marginal-based algorithms can exhibit similar utility to models trained using real data. Our analysis also reveals that the marginal-based synthetic data generator MWEM PGM can train models that simultaneously achieve utility and fairness characteristics close to those obtained by models trained with real data.

cs.LG↗

arXiv2021

Interpretable Network Propagation with Application to Expanding the Repertoire of Human Proteins that Interact with SARS-CoV-2

Background: Network propagation has been widely used for nearly 20 years to predict gene functions and phenotypes. Despite the popularity of this approach, little attention has been paid to the question of provenance tracing in this context, e.g., determining how much any experimental observation in the input contributes to the score of every prediction. Results: We design a network propagation framework with two novel components and apply it to predict human proteins that directly or indirectly interact with SARS-CoV-2 proteins. First, we trace the provenance of each prediction to its experimentally validated sources, which in our case are human proteins experimentally determined to interact with viral proteins. Second, we design a technique that helps to reduce the manual adjustment of parameters by users. We find that for every top-ranking prediction, the highest contribution to its score arises from a direct neighbor in a human protein-protein interaction network. We further analyze these results to develop functional insights on SARS-CoV-2 that expand on known biology such as the connection between endoplasmic reticulum stress, HSPA5, and anti-clotting agents. Conclusions: We examine how our provenance tracing method can be generalized to a broad class of network-based algorithms. We provide a useful resource for the SARS-CoV-2 community that implicates many previously undocumented proteins with putative functional relationships to viral infection. This resource includes potential drugs that can be opportunistically repositioned to target these proteins. We also discuss how our overall framework can be extended to other, newly-emerging viruses.

q-bio.MN↗

arXiv2021

An Analysis of the Deployment of Models Trained on Private Tabular Synthetic Data: Unexpected Surprises

Diferentially private (DP) synthetic datasets are a powerful approach for training machine learning models while respecting the privacy of individual data providers. The effect of DP on the fairness of the resulting trained models is not yet well understood. In this contribution, we systematically study the effects of differentially private synthetic data generation on classification. We analyze disparities in model utility and bias caused by the synthetic dataset, measured through algorithmic fairness metrics. Our first set of results show that although there seems to be a clear negative correlation between privacy and utility (the more private, the less accurate) across all data synthesizers we evaluated, more privacy does not necessarily imply more bias. Additionally, we assess the effects of utilizing synthetic datasets for model training and model evaluation. We show that results obtained on synthetic data can misestimate the actual model performance when it is deployed on real data. We hence advocate on the need for defining proper testing protocols in scenarios where differentially private synthetic datasets are utilized for model training and evaluation.

stat.ML↗

arXiv2021

Becoming Good at AI for Good

AI for good (AI4G) projects involve developing and applying artificial intelligence (AI) based solutions to further goals in areas such as sustainability, health, humanitarian aid, and social justice. Developing and deploying such solutions must be done in collaboration with partners who are experts in the domain in question and who already have experience in making progress towards such goals. Based on our experiences, we detail the different aspects of this type of collaboration broken down into four high-level categories: communication, data, modeling, and impact, and distill eleven takeaways to guide such projects in the future. We briefly describe two case studies to illustrate how some of these takeaways were applied in practice during our past collaborations.

cs.CY↗

arXiv2017

Learning task structure via sparsity grouped multitask learning

Sparse mapping has been a key methodology in many high-dimensional scientific problems. When multiple tasks share the set of relevant features, learning them jointly in a group drastically improves the quality of relevant feature selection. However, in practice this technique is used limitedly since such grouping information is usually hidden. In this paper, our goal is to recover the group structure on the sparsity patterns and leverage that information in the sparse learning. Toward this, we formulate a joint optimization problem in the task parameter and the group membership, by constructing an appropriate regularizer to encourage sparse learning as well as correct recovery of task groups. We further demonstrate that our proposed method recovers groups and the sparsity patterns in the task parameters accurately by extensive experiments.

stat.ML↗