Peu importe la taille : démocratiser la découverte de protéines avec l'IA
Des chercheurs de Mila ont créé un puissant modèle de langage protéique à source ouverte plus compact et efficace afin de démocratiser la découverte de protéines.
La prochaine cohorte de notre programme, conçu pour fournir aux participant·e·s une compréhension fondamentale des technologies de l'IA, se déroulera à Ottawa les 28 et 29 novembre.
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Publications
Rapid, automated nerve histomorphometry through open-source artificial intelligence
Accurate and automatic segmentation of intervertebral discs from medical images is a critical task for the assessment of spine-related disea… (voir plus)ses such as osteoporosis, vertebral fractures, and intervertebral disc herniation. To date, various approaches have been developed in the literature which routinely relies on detecting the discs as the primary step. A disadvantage of many cohort studies is that the localization algorithm also yields false-positive detections. In this study, we aim to alleviate this problem by proposing a novel U-Net-based structure to predict a set of candidates for intervertebral disc locations. In our design, we integrate the image shape information (image gradients) to encourage the model to learn rich and generic geometrical information. This additional signal guides the model to selectively emphasize the contextual representation and suppress the less discriminative features. On the post-processing side, to further decrease the false positive rate, we propose a permutation invariant 'look once' model, which accelerates the candidate recovery procedure. In comparison with previous studies, our proposed approach does not need to perform the selection in an iterative fashion. The proposed method was evaluated on the spine generic public multi-center dataset and demonstrated superior performance compared to previous work. We have provided the implementation code in https://github.com/rezazad68/intervertebral-lookonce
Abstract Motivation Protein representation learning methods have shown great potential to many downstream tasks in biological applications. … (voir plus)A few recent studies have demonstrated that the self-supervised learning is a promising solution to addressing insufficient labels of proteins, which is a major obstacle to effective protein representation learning. However, existing protein representation learning is usually pretrained on protein sequences without considering the important protein structural information. Results In this work, we propose a novel structure-aware protein self-supervised learning method to effectively capture structural information of proteins. In particular, a graph neural network model is pretrained to preserve the protein structural information with self-supervised tasks from a pairwise residue distance perspective and a dihedral angle perspective, respectively. Furthermore, we propose to leverage the available protein language model pretrained on protein sequences to enhance the self-supervised learning. Specifically, we identify the relation between the sequential information in the protein language model and the structural information in the specially designed graph neural network model via a novel pseudo bi-level optimization scheme. We conduct experiments on three downstream tasks: the binary classification into membrane/non-membrane proteins, the location classification into 10 cellular compartments, and the enzyme-catalyzed reaction classification into 384 EC numbers, and these experiments verify the effectiveness of our proposed method. Availability and implementation The Alphafold2 database is available in https://alphafold.ebi.ac.uk/. The PDB files are available in https://www.rcsb.org/. The downstream tasks are available in https://github.com/phermosilla/IEConv\_proteins/tree/master/Datasets. The code of the proposed method is available in https://github.com/GGchen1997/STEPS_Bioinformatics.
Most research on question answering focuses on the pre-deployment stage; i.e., building an accurate model for deployment.In this paper, we a… (voir plus)sk the question: Can we improve QA systems further post-deployment based on user interactions? We focus on two kinds of improvements: 1) improving the QA system’s performance itself, and 2) providing the model with the ability to explain the correctness or incorrectness of an answer.We collect a retrieval-based QA dataset, FeedbackQA, which contains interactive feedback from users. We collect this dataset by deploying a base QA system to crowdworkers who then engage with the system and provide feedback on the quality of its answers.The feedback contains both structured ratings and unstructured natural language explanations.We train a neural model with this feedback data that can generate explanations and re-score answer candidates. We show that feedback data not only improves the accuracy of the deployed QA system but also other stronger non-deployed systems. The generated explanations also help users make informed decisions about the correctness of answers.
Spinal cord gray‐matter imaging is valuable for a number of applications, but remains challenging. The purpose of this work was to compare… (voir plus) various MRI protocols at 1.5 T, 3 T, and 7 T for visualizing the gray matter.
Spinal cord gray‐matter imaging is valuable for a number of applications, but remains challenging. The purpose of this work was to compare… (voir plus) various MRI protocols at 1.5 T, 3 T, and 7 T for visualizing the gray matter.
Deep learning bears promise for drug discovery problems such as de novo molecular design. Generating data to train such models is a costly a… (voir plus)nd time-consuming process, given the need for wet-lab experiments or expensive simulations. This problem is compounded by the notorious data-hungriness of machine learning algorithms. In small molecule generation the recently proposed GFlowNet method has shown good performance in generating diverse high-scoring candidates, and has the interesting advantage of being an off-policy offline method. Finding an appropriate generalization evaluation metric for such models, one predictive of the desired search performance (i.e. finding high-scoring diverse candidates), will help guide online data collection for such an algorithm. In this work, we develop techniques for evaluating GFlowNet performance on a test set, and identify the most promising metric for predicting generalization. We present empirical results on several small-molecule design tasks in drug discovery, for several GFlowNet training setups, and we find a metric strongly correlated with diverse high-scoring batch generation. This metric should be used to identify the best generative model from which to sample batches of molecules to be evaluated.