Sauro Succi

Mihir Durve, Sibilla Orsini, Adriano Tiribocchi et al.

Tracking droplets in microfluidics is a challenging task. The difficulty arises in choosing a tool to analyze general microfluidic videos to infer physical quantities. The state-of-the-art object detector algorithm You Only Look Once (YOLO) and the object tracking algorithm Simple Online and Realtime Tracking with a Deep Association Metric (DeepSORT) are customizable for droplet identification and tracking. The customization includes training YOLO and DeepSORT networks to identify and track the objects of interest. We trained several YOLOv5 and YOLOv7 models and the DeepSORT network for droplet identification and tracking from microfluidic experimental videos. We compare the performance of the droplet tracking applications with YOLOv5 and YOLOv7 in terms of training time and time to analyze a given video across various hardware configurations. Despite the latest YOLOv7 being 10% faster, the real-time tracking is only achieved by lighter YOLO models on RTX 3070 Ti GPU machine due to additional significant droplet tracking costs arising from the DeepSORT algorithm. This work is a benchmark study for the YOLOv5 and YOLOv7 networks with DeepSORT in terms of the training time and inference time for a custom dataset of microfluidic droplets.

Mihir Durve, Adriano Tiribocchi, Fabio Bonaccorso et al.

Deep neural networks are rapidly emerging as data analysis tools, often outperforming the conventional techniques used in complex microfluidic systems. One fundamental analysis frequently desired in microfluidic experiments is counting and tracking the droplets. Specifically, droplet tracking in dense emulsions is challenging as droplets move in tightly packed configurations. Sometimes the individual droplets in these dense clusters are hard to resolve, even for a human observer. Here, two deep learning-based cutting-edge algorithms for object detection (YOLO) and object tracking (DeepSORT) are combined into a single image analysis tool, DropTrack, to track droplets in microfluidic experiments. DropTrack analyzes input videos, extracts droplets' trajectories, and infers other observables of interest, such as droplet numbers. Training an object detector network for droplet recognition with manually annotated images is a labor-intensive task and a persistent bottleneck. This work partly resolves this problem by training object detector networks (YOLOv5) with hybrid datasets containing real and synthetic images. We present an analysis of a double emulsion experiment as a case study to measure DropTrack's performance. For our test case, the YOLO networks trained with 60% synthetic images show similar performance in droplet counting as with the one trained using 100% real images, meanwhile saving the image annotation work by 60%. DropTrack's performance is measured in terms of mean average precision (mAP), mean square error in counting the droplets, and inference speed. The fastest configuration of DropTrack runs inference at about 30 frames per second, well within the standards for real-time image analysis.

Sauro Succi

We highlight a formal and substantial analogy between Machine Learning (ML) algorithms and discrete dynamical systems (DDS) in relaxation form. The analogy offers a transparent interpretation of the weights in terms of physical information-propagation processes and identifies the model function of the forward ML step with the local attractor of the corresponding discrete dynamics. Besides improving the explainability of current ML applications, this analogy may also facilitate the development of a new class ML algorithms with a reduced number of weights.

Jean-Michel Tucny, Mihir Durve, Sauro Succi

The rise of deep learning challenges the longstanding scientific ideal of insight - the human capacity to understand phenomena by uncovering underlying mechanisms. In many modern applications, accurate predictions no longer require interpretable models, prompting debate about whether explainability is a realistic or even meaningful goal. From our perspective in physics, we examine this tension through a concrete case study: a physics-informed neural network (PINN) trained on a rarefied gas dynamics problem governed by the Boltzmann equation. Despite the system's clear structure and well-understood governing laws, the trained network's weights resemble Gaussian-distributed random matrices, with no evident trace of the physical principles involved. This suggests that deep learning and traditional simulation may follow distinct cognitive paths to the same outcome - one grounded in mechanistic insight, the other in statistical interpolation. Our findings raise critical questions about the limits of explainable AI and whether interpretability can - or should-remain a universal standard in artificial reasoning.

Abhisek Ganguly, Alessandro Gabbana, Vybhav Rao et al.

We propose a physics-based regularization technique for function learning, inspired by statistical mechanics. By drawing an analogy between optimizing the parameters of an interpolator and minimizing the energy of a system, we introduce corrections that impose constraints on the lower-order moments of the data distribution. This minimizes the discrepancy between the discrete and continuum representations of the data, in turn allowing to access more favorable energy landscapes, thus improving the accuracy of the interpolator. Our approach improves performance in both interpolation and regression tasks, even in high-dimensional spaces. Unlike traditional methods, it does not require empirical parameter tuning, making it particularly effective for handling noisy data. We also show that thanks to its local nature, the method offers computational and memory efficiency advantages over Radial Basis Function interpolators, especially for large datasets.

Jean-Michel Tucny, Abhisek Ganguly, Santosh Ansumali et al.

It is shown that the weight matrices of transformer-based machine learning applications to the solution of two representative physical applications show a random-like character which bears no directly recognizable link to the physical and mathematical structure of the physical problem under study. This suggests that machine learning and the scientific method may represent two distinct and potentially complementary paths to knowledge, even though a strict notion of explainability in terms of direct correspondence between network parameters and physical structures may remain out of reach. It is also observed that drawing a parallel between transformer operation and (generalized) path-integration techniques may account for the random-like nature of the weights, but still does not resolve the tension with explainability. We conclude with some general comments on the hazards of gleaning knowledge without the benefit of Insight.

Agastya P. Bhati, Shunzhou Wan, Dario Alfè et al.

The race to meet the challenges of the global pandemic has served as a reminder that the existing drug discovery process is expensive, inefficient and slow. There is a major bottleneck screening the vast number of potential small molecules to shortlist lead compounds for antiviral drug development. New opportunities to accelerate drug discovery lie at the interface between machine learning methods, in this case developed for linear accelerators, and physics-based methods. The two in silico methods, each have their own advantages and limitations which, interestingly, complement each other. Here, we present an innovative infrastructural development that combines both approaches to accelerate drug discovery. The scale of the potential resulting workflow is such that it is dependent on supercomputing to achieve extremely high throughput. We have demonstrated the viability of this workflow for the study of inhibitors for four COVID-19 target proteins and our ability to perform the required large-scale calculations to identify lead antiviral compounds through repurposing on a variety of supercomputers.