Search bioRxiv⌕ Search

Biology subjects

Tsaris, A.

Publications and source records attributed to Tsaris, A..

3 recordsLinked to original sources

Vision Transformers Enable Advanced Plant Phenotyping in Controlled Environments

Reliable plant segmentation in high-throughput phenotyping must transfer across species and imaging conditions without repeated model tuning or extensive reannotation. We compare three segmentation strategies using images from Oak Ridge National Laboratory's Advanced Plant Phenotyping Laboratory: (i) fixed color-based thresholding, (ii) supervised U-Nets trained from scratch, and (iii) pretrained vision transformers fine-tuned for binary segmentation. Models were evaluated on a held-out test set and a generalization set that comprised unseen species. On the held-out test set, thresholding, the best U-Net, and the best vision transformer achieved mean Dice scores of 58.3, 96.6, and 97.3, respectively. On the generalization set, the corresponding Dice scores were 56.5, 86.2, and 95.7. Thresholding remained effective on some datasets but failed when plant appearance changed. Supervised U-Net training resolved within-distribution errors but failed to generalize to novel species and backgrounds. Pretrained vision transformers consistently produced high-accuracy segmentations across the evaluated species, views, soil backgrounds, and tray types. These results benchmark the practical progression from fixed rules to task-specific supervision and pretrained visual representations for controlled-environment plant phenotyping.

plant biology↗

Language Models for the Prediction of SARS-CoV-2 Inhibitors

The COVID-19 pandemic highlights the need for computational tools to automate and accelerate drug design for novel protein targets. We leverage deep learning language models to generate and score drug candidates based on predicted protein binding affinity. We pre-trained a deep learning language model (BERT) on [~]9.6 billion molecules and achieved peak performance of 603 petaflops in mixed precision. Our work reduces pre-training time from days to hours, compared to previous efforts with this architecture, while also increasing the dataset size by nearly an order of magnitude. For scoring, we fine-tuned the language model using an assembled set of thousands of protein targets with binding affinity data and searched for inhibitors of specific protein targets, SARS-CoV-2 Mpro and PLpro. We utilized a genetic algorithm approach for finding optimal candidates using the generation and scoring capabilities of the language model. Our generalizable models accelerate the identification of inhibitors for emerging therapeutic targets.

bioinformatics↗

Intelligent Resolution: Integrating Cryo-EM with AI-driven Multi-resolution Simulations to Observe the SARS-CoV-2 Replication-Transcription Machinery in Action

The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) replication transcription complex (RTC) is a multi-domain protein responsible for replicating and transcribing the viral mRNA inside a human cell. Attacking RTC function with pharmaceutical compounds is a pathway to treating COVID-19. Conventional tools, e.g., cryo-electron microscopy and all-atom molecular dynamics (AAMD), do not provide sufficiently high resolution or timescale to capture important dynamics of this molecular machine. Consequently, we develop an innovative workflow that bridges the gap between these resolutions, using mesoscale fluctuating finite element analysis (FFEA) continuum simulations and a hierarchy of AI-methods that continually learn and infer features for maintaining consistency between AAMD and FFEA simulations. We leverage a multi-site distributed workflow manager to orchestrate AI, FFEA, and AAMD jobs, providing optimal resource utilization across HPC centers. Our study provides unprecedented access to study the SARS-CoV-2 RTC machinery, while providing general capability for AI-enabled multi-resolution simulations at scale.

biophysics↗