Towards Efficient Molecular Property Optimization with Graph Energy Based Models

Optimizing chemical properties is a challenging task due to the vastness and complexity of chemical space. Here, we present a generative energy-based architecture for implicit chemical property optimization, designed to efficiently generate molecules that satisfy target properties without explicit conditional generation. We use Graph Energy Based Models and a training approach that does not require property labels. We validated our approach on well-established chemical benchmarks, showing superior results to state-of-the-art methods and demonstrating robustness and efficiency towards de novo drug design.

On the effectiveness of smartphone IMU sensors and Deep Learning in the detection of cardiorespiratory conditions

This research introduces an innovative method for the early screening of cardiorespiratory diseases based on an acquisition protocol, which leverages commodity smartphone's Inertial Measurement Units (IMUs) and deep learning techniques. We collected, in a clinical setting, a dataset featuring recordings of breathing kinematics obtained by accelerometer and gyroscope readings from five distinct body regions. We propose an end-to-end deep learning pipeline for early cardiorespiratory disease screening, incorporating a preprocessing step segmenting the data into individual breathing cycles, and a recurrent bidirectional module capturing features from diverse body regions. We employed Leave-one-out-cross-validation with Bayesian optimization for hyperparameter tuning and model selection. The experimental results consistently demonstrated the superior performance of a bidirectional Long-Short Term Memory (Bi-LSTM) as a feature encoder architecture, yielding an average sensitivity of $0.81 \pm 0.02$, specificity of $0.82 \pm 0.05$, F1 score of $0.81 \pm 0.02$, and accuracy of $80.2\% \pm 3.9$ across diverse seed variations. We also assessed generalization capabilities on a skewed distribution, comprising exclusively healthy patients not used in training, revealing a true negative rate of $74.8 \% \pm 4.5$. The sustained accuracy of predictions over time during breathing cycles within a single patient underscores the efficacy of the preprocessing strategy, highlighting the model's ability to discern significant patterns throughout distinct phases of the respiratory cycle. This investigation underscores the potential usefulness of widely available smartphones as devices for timely cardiorespiratory disease screening in the general population, in at-home settings, offering crucial assistance to public health efforts (especially during a pandemic outbreaks, such as the recent COVID-19).