Researchers have developed three new antibiotics from scorpion venom and habanero peppers to combat tuberculosis and other drug-resistant pathogens. Researchers from the National Autonomous University of Mexico (UNAM) have identified new ways to combat tuberculosis and reduce bacterial resistance, developing three new antibiotics derived from scorpion venom and habanero peppers. A team led by Lourival Domingos Possani Postay, from the Institute of Biotechnology's Morelos campus, created two drugs that demonstrated efficacy against the bacterium, responsible for tuberculosis, as well as against, a microorganism that in hospital environments can cause various clinical complications, from skin infections to potentially fatal diseases such as pneumonia, meningitis, septicemia, and endocarditis. The antibiotics were derived from the venom of the scorpion, native to the state of Veracruz. The team was able to isolate two colorless molecules called benzoquinones--heterocyclic compounds that do not contain amino acids--from the arachnid's toxin.

At WIRED Health, immunologist Daniel Davis detailed the ways in which new technologies are enabling a better understanding of the human immune system. The immune system operates at a scale scientists are only just beginning to be able to see. That new view could change how diseases like cancer are tackled. Speaking at WIRED Health on April 16, Daniel Davis, an immunologist at Imperial College London, detailed how researchers are using advanced microscopes to uncover previously invisible dynamics in the human immune system, showing that there are multiple processes happening on a "nanoscale" that was previously out of reach. That new view is already reshaping how immunity is understood.

Isomorphic Labs president Max Jaderberg said at WIRED Health in London that the startup has built a "broad and exciting pipeline of new medicines." Google DeepMind's AlphaFold has already revolutionized scientists' understanding of proteins . Now, the ability of the platform to design safe and effective drugs is about to be put to the test. Isomorphic Labs, the UK-based biotech spinoff of Google DeepMind, will soon begin human trials of drugs designed by its Nobel Prize-winning AI technology. "We're gearing up to go into the clinic," Isomorphic Labs president Max Jaderberg said on April 16 at WIRED Health in London.

Uncertainty quantification for image data is dominated by complex deep learning methods, yet the field lacks an interpretable, mathematically grounded baseline. We propose Bayesian scattering to fill this gap, serving as a first-step baseline akin to the role of Bayesian linear regression for tabular data. Our method couples the wavelet scattering transform-a deep, non-learned feature extractor-with a simple probabilistic head. Because scattering features are derived from geometric principles rather than learned, they avoid overfitting the training distribution. This helps provide sensible uncertainty estimates even under significant distribution shifts. We validate this on diverse tasks, including medical imaging under institution shift, wealth mapping under country-to-country shift, and Bayesian optimization of molecular properties. Our results suggest that Bayesian scattering is a solid baseline for complex uncertainty quantification methods.

Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be the first choice for images, audio and video data, the atoms in molecules are not restricted to a grid. Instead, their precise locations contain essential physical information, that would get lost if discretized. Thus, we propose to use continuous-filter convolutional layers to be able to model local correlations without requiring the data to lie on a grid. We apply those layers in SchNet: a novel deep learning architecture modeling quantum interactions in molecules. We obtain a joint model for the total energy and interatomic forces that follows fundamental quantum-chemical principles. Our architecture achieves state-of-the-art performance for benchmarks of equilibrium molecules and molecular dynamics trajectories. Finally, we introduce a more challenging benchmark with chemical and structural variations that suggests the path for further work.

Generating novel graph structures that optimize given objectives while obeying some given underlying rules is fundamental for chemistry, biology and social science research. This is especially important in the task of molecular graph generation, whose goal is to discover novel molecules with desired properties such as drug-likeness and synthetic accessibility, while obeying physical laws such as chemical valency. However, designing models that finds molecules that optimize desired properties while incorporating highly complex and non-differentiable rules remains to be a challenging task. Here we propose Graph Convolutional Policy Network (GCPN), a general graph convolutional network based model for goal-directed graph generation through reinforcement learning. The model is trained to optimize domain-specific rewards and adversarial loss through policy gradient, and acts in an environment that incorporates domain-specific rules. Experimental results show that GCPN can achieve 61% improvement on chemical property optimization over state-of-the-art baselines while resembling known molecules, and achieve 184% improvement on the constrained property optimization task.

Generative modeling of three-dimensional (3D) molecules is a fundamental yet challenging problem in drug discovery and materials science. Existing approaches typically represent molecules as 3D graphs and co-generate discrete atom types with continuous atomic coordinates, leading to intrinsic learning difficulties such as heterogeneous modality entanglement and geometry-chemistry coherence constraints. We propose VecMol, a paradigm-shifting framework that reimagines molecular representation by modeling 3D molecules as continuous vector fields over Euclidean space, where vectors point toward nearby atoms and implicitly encode molecular structure. The vector field is parameterized by a neural field and generated using a latent diffusion model, avoiding explicit graph generation and decoupling structure learning from discrete atom instantiation. Experiments on the QM9 and GEOM-Drugs benchmarks validate the feasibility of this novel approach, suggesting vector-field-based representations as a promising new direction for 3D molecular generation.

Chemistry may not be the'killer app' for quantum computers after all Quantum chemistry calculations that could advance drug development or agriculture have recently emerged as a promising "killer application" of quantum computers, but a new analysis suggests this is unlikely to be the case. Progress in building quantum computers has greatly accelerated in recent years, but it remains an open question what uses are most likely to justify the ongoing investment in this technology. One popular contender is solving problems in quantum chemistry, such as calculating the energy levels of molecules relevant for biomedicine or industry. This requires accounting for the behavior of many quantum particles - electrons in the molecule - simultaneously, so it seems like a good match for computers made from many quantum parts. Quantum computers have finally arrived, but will they ever be useful? However, Xavier Waintal at CEA Grenoble in France and his colleagues have now shown that two leading quantum computing algorithms for this task may actually have, at best, limited use.

Property prediction on molecular graphs is an important application of Graph Neural Networks (GNNs).

Most work, however, focuses on either node-or graph-level supervised learning, such as node, link or graph classification or node-level unsupervised learning (e.g., node clustering). Despite its wide range of possible applications, graph-level unsupervised representation learning has not received much attention yet. This might be mainly attributed to the high representation complexity ofgraphs, which can berepresented byn!equivalent adjacencymatrices, where n is the number of nodes. In this work we address this issue by proposing a permutation-invariant variational autoencoder for graph structured data.