Breakthroughs, discoveries, and DIY tips sent every weekday. When humans eventually set foot on Mars, they may have a four-legged companion by their side. But the dog accompanying them won't be a canine at all, but a quadruped robot designed to gather samples and keep astronauts on the Red Planet from twisting an ankle. Built with autonomous capability, it will be capable of operating independently of humans. Put another way, the Mars dog will walk off-leash.

Table 4: We report the mean and standard deviation of AUC Top-10 from 5 independent runs. Figure 9. Though SA_Score is not a great metric, we could see that synthesis-based methods have The diversity is defined as the averaged internal distance within a batch of molecules, measured by Tanimoto similarity. We could see a general trend that the stronger a model is in optimization, the less diverse the results are. In this section, we elaborate the implementation details for each method. To avoid the bias introduced by different dataset, e.g., ZINC, ChemBL, for all the methods, we use ZINC to (i) train/pretrain the model; (ii) provide initial molecule set and (iii) extract vocabulary set.

How badly does AI harm the environment? We now have some answers to that question, as both Google and Mistral have published their own self-assessments of the environmental impact of an AI query. In July, Mistral, which publishes its own AI models, published a self-evaluation of the environmental impact of training and querying its model in terms of the amount of carbon dioxide (CO2) produced, the amount of water consumed, and the amount of material consumed. Google took a slightly different approach, publishing the amount of power and water a Gemini query consumes, as well as how much CO2 it produces. Of course, there are caveats: Each report was self-generated, and not performed by an outside auditor.

Today's large language models (LLMs) exhibit many impressive skills but remain imperfect in key

Rather, we aim to rapidly and accurately sample from the posterior distribution.

Then we propose a platform, coined Geom3D, which enables benchmarking the effectiveness of geometric strategies.

Designing shape memory alloys (SMAs) that meet performance targets while remaining affordable and sustainable is a complex challenge. In this work, we focus on optimizing SMA compositions to achieve a desired martensitic start temperature (Ms) while minimizing cost. To do this, we use machine learning models as surrogate predictors and apply numerical optimization methods to search for suitable alloy combinations. We trained two types of machine learning models, a tree-based ensemble and a neural network, using a dataset of experimentally characterized alloys and physics-informed features. The tree-based model was used with a derivative-free optimizer (COBYLA), while the neural network, which provides gradient information, was paired with a gradient-based optimizer (TRUST-CONSTR). Our results show that while both models predict Ms with similar accuracy, the optimizer paired with the neural network finds better solutions more consistently. COBYLA often converged to suboptimal results, especially when the starting guess was far from the target. The TRUST-CONSTR method showed more stable behavior and was better at reaching alloy compositions that met both objectives. This study demonstrates a practical approach to exploring new SMA compositions by combining physics-informed data, machine learning models, and optimization algorithms. Although the scale of our dataset is smaller than simulation-based efforts, the use of experimental data improves the reliability of the predictions. The approach can be extended to other materials where design trade-offs must be made with limited data.

The synthesis of complex natural products remains one of the grand challenges of organic chemistry. We present DeepRetro, a major advancement in computational retrosynthesis that enables the discovery of viable synthetic routes for complex molecules typically considered beyond the reach of existing retrosynthetic methods. DeepRetro is a novel, open-source framework that tightly integrates large language models (LLMs), traditional retrosynthetic engines, and expert human feedback in an iterative design loop. Prior approaches rely solely on template-based methods or unconstrained LLM outputs. In contrast, DeepRetro combines the precision of template-based methods with the generative flexibility of LLMs, controlled by rigorous chemical validity checks and enhanced by recursive refinement. This hybrid system dynamically explores and revises synthetic pathways, guided by both algorithmic checks and expert chemist feedback through an interactive user interface. While DeepRetro achieves strong performance on standard retrosynthesis benchmarks, its true strength lies in its ability to propose novel, viable pathways to highly complex natural products-targets that have historically eluded automated planning. Through detailed case studies, we illustrate how this approach enables new routes for total synthesis and facilitates human-machine collaboration in organic chemistry. Beyond retrosynthesis, DeepRetro represents a working model for how to leverage LLMs in scientific discovery. We provide a transparent account of the system's design, algorithms, and human-feedback loop, enabling broad adaptation across scientific domains. By releasing DeepRetro as an open-source tool, we aim to empower chemists to tackle increasingly ambitious synthetic targets, accelerating progress in drug discovery, materials design, and beyond.