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Results 1,892

Periodicals

RNA-GPT: Multimodal Generative System for RNA Sequence Understanding

RNAs are essential molecules that carry genetic information vital for life, with profound implications for drug development and biotechnology. Despite this importance, RNA research is often hindered by the vast literature available on the topic. To streamline this process, we introduce RNA-GPT, a multi-modal RNA chat model designed to simplify RNA discovery by leveraging extensive RNA literature. RNA-GPT integrates RNA sequence encoders with linear projection layers and state-of-the-art large language models (LLMs) for precise representation alignment, enabling it to process user-uploaded RNA sequences and deliver concise, accurate responses. Built on a scalable training pipeline, RNA-GPT utilizes RNA-QA, an automated system that gathers RNA annotations from RNACentral using a divide-and-conquer approach with GPT-4o and latent Dirichlet allocation (LDA) to efficiently handle large datasets and generate instruction-tuning samples. Our experiments indicate that RNA-GPT effectively addresses complex RNA queries, thereby facilitating RNA research. Additionally, we present RNA-QA, a dataset of 407,616 RNA samples for modality alignment and instruction tuning, further advancing the potential of RNA research tools.

Biotechnology2024arXiv
Periodicals

Fluid dynamics alters liquid-liquid phase separation in confined aqueous two-phase systems

Liquid-liquid phase separation is key to understanding aqueous two-phase systems (ATPS) arising throughout cell biology, medical science, and the pharmaceutical industry. Controlling the detailed morphology of phase-separating compound droplets leads to new technologies for efficient single-cell analysis, targeted drug delivery, and effective cell scaffolds for wound healing. We present a computational model of liquid-liquid phase separation relevant to recent laboratory experiments with gelatin-polyethylene glycol mixtures. We include buoyancy and surface-tension-driven finite viscosity fluid dynamics with thermally induced phase separation. We show that the fluid dynamics greatly alters the evolution and equilibria of the phase separation problem. Notably, buoyancy plays a critical role in driving the ATPS to energy-minimizing crescent-shaped morphologies and shear flows can generate a tenfold speedup in particle formation. Neglecting fluid dynamics produces incorrect minimum-energy droplet shapes. The model allows for optimization of current manufacturing procedures for structured microparticles and improves understanding of ATPS evolution in confined and flowing settings important in biology and biotechnology.

Biotechnology2023arXiv
Periodicals

Self-assembling kinetics: Accessing a new design space via differentiable statistical-physics models

The inverse problem of designing component interactions to target emergent structure is fundamental to numerous applications in biotechnology, materials science, and statistical physics. Equally important is the inverse problem of designing emergent kinetics, but this has received considerably less attention. Using recent advances in automatic differentiation, we show how kinetic pathways can be precisely designed by directly differentiating through statistical-physics models, namely free energy calculations and molecular dynamics simulations. We consider two systems that are crucial to our understanding of structural self-assembly: bulk crystallization and small nanoclusters. In each case we are able to assemble precise dynamical features. Using gradient information, we manipulate interactions among constituent particles to tune the rate at which these systems yield specific structures of interest. Moreover, we use this approach to learn non-trivial features about the high-dimensional design space, allowing us to accurately predict when multiple kinetic features can be simultaneously and independently controlled. These results provide a concrete and generalizable foundation for studying non-structural self-assembly, including kinetic properties as well as other complex emergent properties, in a vast array of systems.

Biotechnology2020arXiv
Periodicals

Peptides as versatile scaffolds for quantum computing

In this work we showcase the potential of peptides as versatile scaffolds for quantum computing and molecular spintronics. In particular, we focus on lanthanide-binding tags, which were originally developed in the field of biotechnology for the study of protein structure and dynamics. Firstly, we demonstrate quantum coherent oscillations in a Neodymium peptidic qubit. Then, employing bacterial biosynthesis, we investigate the possibility of increasing the number of qubits in the same molecular system, with the case studies being a double spin qubit with two distinct coordination environments, and an asymmetric chain of 9 spin qubits with a spin-spin separation of about 2 nm and in an arbitrarily chosen sequence of coordination environments. Finally, we take advantage of biochemical modification for the preparation of paramagnetic, chiral, Self-Assembled Monolayers (SAMs) on Au(111).Our experimental and theoretical characterization shows that this is a promising structure for spintronic applications, and in particular to improve on two state-of-the-art approaches to molecular spin qubits. We conclude with an overview of the challenges and new opportunities opened by this emerging field.

Biotechnology2017arXiv
Periodicals

Protein-DNA binding sites prediction based on pre-trained protein language model and contrastive learning

Protein-DNA interaction is critical for life activities such as replication, transcription, and splicing. Identifying protein-DNA binding residues is essential for modeling their interaction and downstream studies. However, developing accurate and efficient computational methods for this task remains challenging. Improvements in this area have the potential to drive novel applications in biotechnology and drug design. In this study, we propose a novel approach called CLAPE, which combines a pre-trained protein language model and the contrastive learning method to predict DNA binding residues. We trained the CLAPE-DB model on the protein-DNA binding sites dataset and evaluated the model performance and generalization ability through various experiments. The results showed that the AUC values of the CLAPE-DB model on the two benchmark datasets reached 0.871 and 0.881, respectively, indicating superior performance compared to other existing models. CLAPE-DB showed better generalization ability and was specific to DNA-binding sites. In addition, we trained CLAPE on different protein-ligand binding sites datasets, demonstrating that CLAPE is a general framework for binding sites prediction. To facilitate the scientific community, the benchmark datasets and codes are freely available at https://github.com/YAndrewL/clape.

Biotechnology2023arXiv
Periodicals

Simultaneous design of fermentation and microbe

Constraint-based optimization of microbial strains and model-based bioprocess design have been used extensively to enhance yields in biotechnological processes. However, strain and process optimization are usually carried out in sequential steps, causing underperformance of the biotechnological process when scaling up to industrial fermentation conditions. Herein, we propose the optimization formulation SimulKnock that combines the optimization of a fermentation process with metabolic network design in a bilevel optimization program. The upper level maximizes space-time yield and includes mass balances of a continuous fermentation, while the lower level is based on flux balance analysis. SimulKnock predicts optimal gene deletions and finds the optimal trade-off between growth rate and product yield. Results of a case study with a genome-scale metabolic model of E. coli indicate higher space-time yields than a sequential approach using OptKnock for almost all target products considered. By leveraging SimulKnock, we reduce the gap between strain and process optimization.

Biotechnology2024arXiv
Periodicals

Enhanced Piezoelectricity in Sustainable-by-design Chitosan Nanocomposite Elastomers for Prosthetics, Robotics, and Circular Electronics

Piezoelectricity, the generation of electric charge in response to mechanical stress, is a key property in both natural and synthetic materials. This study significantly boosts the piezoelectric response of chitosan, a biodegradable biopolymer, by integrating chitin/chitosan nanocrystals into natural chitosan-based thin film elastomers. The resulting materials achieve d$_{33}$ values of 15-19 pmV$^{-1}$, a marked improvement over the 5-9 pmV$^{-1}$ observed in pure chitosan films thanks to increased crystallinity from the nanocrystals. We utilize piezoresponse force microscopy (PFM) to accurately measure the d$_{33}$ coefficient, employing an engineered extraction method that eliminates the electrostatic contribution, which can overestimate the piezoelectric response. The resulting chitosan elastomers exhibit elastic deformation up to 40\% strain and a Young's modulus of approximately 100 MPa, similar to soft tissues. These properties, along with the fact that the employed materials can be entirely crafted from upcycled biowaste, make these elastomers ideal for prosthetics, wearable devices, energy harvesters, and sustainable transducers. Our findings underscore the potential of chitosan-based piezoelectric materials for advanced applications in biotechnology, soft robotics, and the green Internet of Things.

Biotechnology2024arXiv
Periodicals

Distribution fitting 13. Analysis of independent, multiplicative effect of factors. Application to effect of essential oils extracts from plant species on bacterial species. Application to factors of antibacterial activity of plant species

A factor effect study was conducted on a set of observations at the contingency of a series of plant species and bacteria species regarding the antibacterial activity of essential oil extracts. The study reveals a very good agreement between the observations and the hypothesis of independent and multiplicative effect of plant and bacteria species factors on the antibacterial activity. Shaping of the observable to a Negative Binomial distribution allowed the separation of two convoluted Gamma distributions in the observable further assigned to the distribution of factors. Statistics of the Gamma distribution allowed estimating the ratio between diversity of plants factors and bacteria factors in the antibacterial activity of essential oils extracts.

Biotechnology2011arXiv
Periodicals

Optical forces from near-field directionalities in planar structures

Matter manipulation with optical forces has become commonplace in a wide range of research fields and is epitomized by the optical trap. Calculations of optical forces on small illuminated particles typically neglect multiple scattering on nearby structures. However, this scattering can result in large recoil forces, particularly when the scattering includes directional near-field excitations. Near-field recoil forces have been studied in the case of electric, magnetic and circularly polarized dipoles, but they exist for any type of directional near-field excitation. We use the force angular spectrum as a concise and intuitive analytical expression for the force on any dipole near planar surfaces, which allows us to clearly distinguish the effect due to the dipole, and due to the surface. We relate this directly to the coupling efficiency of surface or guided modes via Fermi's golden rule. To exemplify this, a near-field force transverse to the illumination is computationally calculated for a Huygens dipole near a metallic waveguide. We believe this formalism will prove insightful for various nanomanipulation systems within areas such as nanofluidics, sensing, biotechnology and nano-assembly of nanostructures.

Biotechnology2018arXiv
Periodicals

AI-Driven Segmentation and Analysis of Microbial Cells

Studying the growth and metabolism of microbes provides critical insights into their evolutionary adaptations to harsh environments, which are essential for microbial research and biotechnology applications. In this study, we developed an AI-driven image analysis system to efficiently segment individual cells and quantitatively analyze key cellular features. This system is comprised of four main modules. First, a denoising algorithm enhances contrast and suppresses noise while preserving fine cellular details. Second, the Segment Anything Model (SAM) enables accurate, zero-shot segmentation of cells without additional training. Third, post-processing is applied to refine segmentation results by removing over-segmented masks. Finally, quantitative analysis algorithms extract essential cellular features, including average intensity, length, width, and volume. The results show that denoising and post-processing significantly improved the segmentation accuracy of SAM in this new domain. Without human annotations, the AI-driven pipeline automatically and efficiently outlines cellular boundaries, indexes them, and calculates key cellular parameters with high accuracy. This framework will enable efficient and automated quantitative analysis of high-resolution fluorescence microscopy images to advance research into microbial adaptations to grow and metabolism that allow extremophiles to thrive in their harsh habitats.

Biotechnology2025arXiv
Periodicals

Digital staining in optical microscopy using deep learning -- a review

Until recently, conventional biochemical staining had the undisputed status as well-established benchmark for most biomedical problems related to clinical diagnostics, fundamental research and biotechnology. Despite this role as gold-standard, staining protocols face several challenges, such as a need for extensive, manual processing of samples, substantial time delays, altered tissue homeostasis, limited choice of contrast agents for a given sample, 2D imaging instead of 3D tomography and many more. Label-free optical technologies, on the other hand, do not rely on exogenous and artificial markers, by exploiting intrinsic optical contrast mechanisms, where the specificity is typically less obvious to the human observer. Over the past few years, digital staining has emerged as a promising concept to use modern deep learning for the translation from optical contrast to established biochemical contrast of actual stainings. In this review article, we provide an in-depth analysis of the current state-of-the-art in this field, suggest methods of good practice, identify pitfalls and challenges and postulate promising advances towards potential future implementations and applications.

Biotechnology2023arXiv
Periodicals

Fixed-Parameter Tractable Sampling for RNA Design with Multiple Target Structures

The design of multi-stable RNA molecules has important applications in biology, medicine, and biotechnology. Synthetic design approaches profit strongly from effective in-silico methods, which can tremendously impact their cost and feasibility. We revisit a central ingredient of most in-silico design methods: the sampling of sequences for the design of multi-target structures, possibly including pseudoknots. For this task, we present the efficient, tree decomposition-based algorithm. Our fixed parameter tractable approach is underpinned by establishing the P-hardness of uniform sampling. Modeling the problem as a constraint network, our program supports generic Boltzmann-weighted sampling for arbitrary additive RNA energy models; this enables the generation of RNA sequences meeting specific goals like expected free energies or \GCb-content. Finally, we empirically study general properties of the approach and generate biologically relevant multi-target Boltzmann-weighted designs for a common design benchmark. Generating seed sequences with our program, we demonstrate significant improvements over the previously best multi-target sampling strategy (uniform sampling).Our software is freely available at: https://github.com/yannponty/RNARedPrint .

Biotechnology2018arXiv
Periodicals

Carbon magneto-ionics: Control of magnetism through voltage-driven carbon transport

Control of magnetism through voltage-driven ionic processes (i.e., magneto-ionics) holds potential for next-generation memories and computing. This stems from its non-volatility, flexibility in adjusting the magnitude and speed of magnetic modulation, and energy efficiency. Since magneto-ionics depends on factors like ionic radius and electronegativity, identifying alternative mobile ions is crucial to embrace new phenomena and applications. Here, the feasibility of C as a prospective magneto-ionic ion is investigated in a Fe-C system by electrolyte gating. In contrast to most magneto-ionic systems, Fe-C presents a dual-ion mechanism: Fe and C act as cation and anion, respectively, moving uniformly in opposite directions under an applied electric field. This leads to a 7-fold increase in saturation magnetization with magneto-ionic rates larger than 1 emu cm-3 s-1, and a 25-fold increase in coercivity. Since carbides exhibit minimal cytotoxicity, this introduces a biocompatible dimension to magneto-ionics, paving the way for the convergence of spintronics and biotechnology.

Biotechnology2025arXiv
Periodicals

The Promise and Peril of Artificial Intelligence -- Violet Teaming Offers a Balanced Path Forward

Artificial intelligence (AI) promises immense benefits across sectors, yet also poses risks from dual-use potentials, biases, and unintended behaviors. This paper reviews emerging issues with opaque and uncontrollable AI systems and proposes an integrative framework called violet teaming to develop reliable and responsible AI. Violet teaming combines adversarial vulnerability probing (red teaming) with solutions for safety and security (blue teaming) while prioritizing ethics and social benefit. It emerged from AI safety research to manage risks proactively by design. The paper traces the evolution of red, blue, and purple teaming toward violet teaming, and then discusses applying violet techniques to address biosecurity risks of AI in biotechnology. Additional sections review key perspectives across law, ethics, cybersecurity, macrostrategy, and industry best practices essential for operationalizing responsible AI through holistic technical and social considerations. Violet teaming provides both philosophy and method for steering AI trajectories toward societal good. With conscience and wisdom, the extraordinary capabilities of AI can enrich humanity. But without adequate precaution, the risks could prove catastrophic. Violet teaming aims to empower moral technology for the common welfare.

Biotechnology2023arXiv
Periodicals

Block Length Gain for Nanopore Channels

DNA is an attractive candidate for data storage. Its millennial durability and nanometer scale offer exceptional data density and longevity. Its relevance to medical applications also drives advances in DNA-related biotechnology. To protect our data against errors, a straightforward approach uses one error-correcting code per DNA strand, with a Reed--Solomon code protecting the collection of strands. A downside is that current technology can only synthesize strands 200--300 nucleotides long. At this block length, the inner code rate suffers a significant finite-length penalty, making its effective capacity hard to characterize. Last year, we proposed $\textit{Geno-Weaving}$ in a JSAIT publication. The idea is to protect the same position across multiple strands using one code; this provably achieves capacity against substitution errors. In this paper, we extend the idea to combat deletion errors and show two more advantages of Geno-Weaving: (1) Because the number of strands is 3--4 orders of magnitude larger than the strand length, the finite-length penalty vanishes. (2) At realistic deletion rates $0.1\%$--$10\%$, Geno-Weaving designed for BSCs works well empirically, bypassing the need to tailor the design for deletion channels.

Biotechnology2025arXiv
Periodicals

Automatic Network Reconstruction using ASP

Building biological models by inferring functional dependencies from experimental data is an im- portant issue in Molecular Biology. To relieve the biologist from this traditionally manual process, various approaches have been proposed to increase the degree of automation. However, available ap- proaches often yield a single model only, rely on specific assumptions, and/or use dedicated, heuris- tic algorithms that are intolerant to changing circumstances or requirements in the view of the rapid progress made in Biotechnology. Our aim is to provide a declarative solution to the problem by ap- peal to Answer Set Programming (ASP) overcoming these difficulties. We build upon an existing approach to Automatic Network Reconstruction proposed by part of the authors. This approach has firm mathematical foundations and is well suited for ASP due to its combinatorial flavor providing a characterization of all models explaining a set of experiments. The usage of ASP has several ben- efits over the existing heuristic algorithms. First, it is declarative and thus transparent for biological experts. Second, it is elaboration tolerant and thus allows for an easy exploration and incorporation of biological constraints. Third, it allows for exploring the entire space of possible models. Finally, our approach offers an excellent performance, matching existing, special-purpose systems.

Biotechnology2011arXiv
Periodicals

In silico bioactivity prediction of proteins interacting with graphene-based nanomaterials guides rational design of biosensor

Graphene based nanomaterials have attracted significant attention for their potentials in biomedical and biotechnology applications in recent years, owing to the outstanding physical and chemical properties. However, the interaction mechanism and impact on biological activity of macro and micro biomolecules still require more concerns and further research in order to enhance their applicability in biosensors, etc. Herein, an integrated method has been developed to predict the protein bioactivity performance when interacting with nanomaterials for protein based biosensor. Molecular dynamics simulation and molecular docking technique were consolidated to investigate several nanomaterials C60 fullerene, single walled carbon nanotube, pristine graphene and graphene oxide, and their effect when interacting with protein. The adsorption behavior, secondary structure changes and protein bioactivity changes were simulated, and the results of protein activity simulation were verified in combination with atomic force spectrum, circular dichroism spectrum fluorescence and electrochemical experiments. The best quantification alignment between bioactivity obtained by simulation and experiment measurements was further explored. The two proteins, RNase A and Exonuclease III, were regarded as analysis model for the proof of concept, and the prediction accuracy of protein bioactivty could reach up to 0.98.

Biotechnology2024arXiv
Periodicals

Antiparallel d-stable Traces and a Stronger Version of Ore Problem

In $2013$ a novel self-assembly strategy for polypeptide nanostructure design which could lead to significant developments in biotechnology was presented in [Design of a single-chain polypeptide tetrahedron assembled from coiled-coil segments, Nature Chem. Bio. 9 (2013) 362--366]. It was since observed that a polyhedron $P$ can be realized by interlocking pairs of polypeptide chains if its corresponding graph $G(P)$ admits a strong trace. It was since also demonstrated that a similar strategy can also be expanded to self-assembly of designed DNA [Design principles for rapid folding of knotted DNA nanostructures, Nature communications 7 (2016) 1--8.]. In this direction, in the present paper we characterize graphs which admit closed walk which traverses every edge exactly once in each direction and for every vertex $v$, there is no subset $N$ of its neighbors, with $1 \leq |N| \leq d$, such that every time the walk enters $v$ from $N$, it also exits to a vertex in $N$. This extends C. Thomassen's characterization [Bidirectional retracting-free double tracings and upper embeddability of graphs, J. Combin. Theory Ser. B 50 (1990) 198--207] for the case $d = 1$.

Biotechnology2014arXiv
Periodicals

Biogenic bubbles enable microbial escape from physical confinement

Immotile microbes inhabit nearly every environment on Earth, from soils and sediments to food matrices -- yet how they disperse through these physically confining environments is poorly understood. Here, we show that immotile microbial colonies confined in a model transparent yield-stress matrix can achieve long-range dispersal by harnessing their own metabolism. Using yeast as a model organism, we find that fermentation drives dissolved CO$_2$ to supersaturation, nucleating biogenic bubbles that grow, yield the matrix, and rise, hydrodynamically entraining cells vertically in their wake. Sequential bubble nucleation sculpts persistent columnar colonies extending far beyond what growth alone permits. Multiple colonies interact via their fermentation byproducts, merging and mixing genetically as they collectively sculpt self-sustaining conduit networks. Our findings reveal a third mode of microbial dispersal, distinct from the canonical mechanisms of motility and growth, with implications for ecology, environmental science, and biotechnology. More broadly, they exemplify a previously unrecognized class of active behavior -- Metabolically Driven Active Matter -- in which metabolic byproducts reshape the physical landscape of confinement to drive population-scale motion.

Biotechnology2026arXiv
Periodicals

Novel Magnetic Actuation Strategies for Precise Ferrofluid Marble Manipulation in Magnetic Digital Microfluidics: Position Control and Applications

Precise manipulation of liquid marbles has significant potential in various applications such as lab-on-a-chip systems, drug delivery, and biotechnology and has been a challenge for researchers. Ferrofluid marble (FM) is a marble with a ferrofluid core that can easily be manipulated by a magnetic field. Although FMs have great potential for accurate positioning and manipulation, these marbles have not been precisely controlled in magnetic digital microfluidics, so far. In this study for the first time, a novel method of magnetic actuation is proposed using a pair of Helmholtz coils and permanent magnets. The governing equations for controlling the FM position are investigated, and it is shown that there are three different strategies for adjusting the applied magnetic force. Then, experiments are conducted to demonstrate the capability of the proposed method. To this aim, different magnetic setups are proposed for manipulating FMs. These setups are compared in terms of energy consumption and tracking ability across various frequencies. The study showcases several applications of precise FM position control, including controllable reciprocal positioning, simultaneous position control of two FMs, the transport of non-magnetic liquid marbles using the FMs, and sample extraction method from the liquid core of the FM.

Biotechnology2024arXiv
Periodicals

Exploring the limits of safety analysis in complex technological systems

From biotechnology to cyber-risks, most extreme technological risks cannot be reliably estimated from historical statistics. Therefore, engineers resort to predictive methods, such as fault/event trees in the framework of probabilistic safety assessment (PSA), which consists in developing models to identify triggering events, potential accident scenarios, and estimate their severity and frequency. However, even the best safety analysis struggles to account for evolving risks resulting from inter-connected networks and cascade effects. Taking nuclear risks as an example, the predicted plant-specific distribution of losses is found to be significantly underestimated when compared with available empirical records. Using a novel database of 99 events with losses larger than $50'000 constructed by Sovacool, we document a robust power law distribution with tail exponent mu \approx 0.7. A simple cascade model suggests that the classification of the different possible safety regimes is intrinsically unstable in the presence of cascades. Additional continuous development and validation, making the best use of the experienced realized incidents, near misses and accidents, is urgently needed to address the existing known limitations of PSA when aiming at the estimation of total risks.

Biotechnology2012arXiv
Periodicals

Investigation of neutron scattering in the Multi-Blade detector with Geant4 simulations

The European Spallation Source (ESS) is the world's next generation spallation-based neutron source. The research conducted at ESS will yield in the discovery and development of new materials including the fields of manufacturing, pharmaceuticals, aerospace, engines, plastics, energy, telecommunications, transportation, information technology and biotechnology. The spallation source will deliver an unprecedented neutron flux. In particular, the reflectometers selected for construction, ESTIA and FREIA, have to fulfill challenging requirements. Local incident peak rate can reach 10$^5$~Hz/mm$^2$. For new science to be addressed, the spatial resolution is aimed to be less than 1 mm with a desired scattering of 10$^{-4}$ (peak-to-tail ratio). The latter requirement is approximately two orders of magnitude better than the current state-of-the-art detectors. The main aim of this work is to quantify the cumulative contribution of various detector components to the scattering of neutrons and to prove that the respective effect is within the requirements set for the Multi-Blade detector by the ESS reflectometers. To this end, different sets of geometry and beam parameters are investigated, with primary focus on the cathode coating and the detector window thickness.

Biotechnology2018arXiv
Periodicals

Electrotaxis of self-propelling artificial swimmers in microchannels

Ciliated microswimmers and flagellated bacteria alter their swimming trajectories to follow the direction of an applied electric field exhibiting electrotaxis. Both for matters of application and physical modelling, it is instructive to study such behaviour in synthetic swimmers. We show here that under an external electric field, self-propelling active droplets autonomously modify their swimming trajectories in microchannels, even undergoing `U-turns', to exhibit robust electrotaxis. Depending on the relative initial orientations of the microswimmer and the external electric field, the active droplet can also navigate upstream of an external flow following a centre-line motion, instead of the oscillatory upstream trajectory observed in absence of electric field. Using a hydrodynamic theory model, we show that the electrically induced angular velocity and electrophoretic effects, along with the microswimmer motility and its hydrodynamic interactions with the microchannel walls, play crucial roles in dictating the electrotactic trajectories and dynamics. Specifically, the transformation in the trajectories during upstream swimming against an external flow under an electric field can be understood as a reverse Hopf bifurcation for a dynamical system. Our study provides a simple methodology and a systematic understanding of manoeuvring active droplets in microconfinements for micro-robotic applications especially in biotechnology.

Biotechnology2024arXiv
Periodicals

High Dimensional Level Set Estimation with Bayesian Neural Network

Level Set Estimation (LSE) is an important problem with applications in various fields such as material design, biotechnology, machine operational testing, etc. Existing techniques suffer from the scalability issue, that is, these methods do not work well with high dimensional inputs. This paper proposes novel methods to solve the high dimensional LSE problems using Bayesian Neural Networks. In particular, we consider two types of LSE problems: (1) \textit{explicit} LSE problem where the threshold level is a fixed user-specified value, and, (2) \textit{implicit} LSE problem where the threshold level is defined as a percentage of the (unknown) maximum of the objective function. For each problem, we derive the corresponding theoretic information based acquisition function to sample the data points so as to maximally increase the level set accuracy. Furthermore, we also analyse the theoretical time complexity of our proposed acquisition functions, and suggest a practical methodology to efficiently tune the network hyper-parameters to achieve high model accuracy. Numerical experiments on both synthetic and real-world datasets show that our proposed method can achieve better results compared to existing state-of-the-art approaches.

Biotechnology2020arXiv