We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components and their mixtures, and (ii) exploring the chemical space for new molecular structures. We review current state-of-the-art molecular ML models and discuss research directions that promise further advancements. This includes ML methods, such as graph neural networks and transformers, which can be further advanced through the incorporation of physicochemical knowledge in a hybrid or physics-informed fashion. Then, we consider leveraging molecular ML at the chemical process scale, which is highly desirable yet rather unexplored. We discuss how molecular ML can be integrated into process design and optimization formulations, promising to accelerate the identification of novel molecules and processes. To this end, it will be essential to create molecule and process design benchmarks and practically validate proposed candidates, possibly in collaboration with the chemical industry.

Preserving data confidentiality during the fine-tuning of open-source Large Language Models (LLMs) is crucial for sensitive applications. This work introduces an interactive protocol adapting the Low-Rank Adaptation (LoRA) technique for private fine-tuning. Homomorphic Encryption (HE) protects the confidentiality of training data and gradients handled by remote worker nodes performing the bulk of computations involving the base model weights. The data owner orchestrates training, requiring minimal local computing power and memory, thus alleviating the need for expensive client-side GPUs. We demonstrate feasibility by fine-tuning a Llama-3.2-1B model, presenting convergence results using HE-compatible quantization and performance benchmarks for HE computations on GPU hardware. This approach enables applications such as confidential knowledge base question answering, private codebase fine-tuning for AI code assistants, AI agents for drafting emails based on a company's email archive, and adapting models to analyze sensitive legal or healthcare documents.

Machine learning (ML) is a promising approach for predicting small molecule properties in drug discovery. Here, we provide a comprehensive overview of various ML methods introduced for this purpose in recent years. We review a wide range of properties, including binding affinities, solubility, and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity). We discuss existing popular datasets and molecular descriptors and embeddings, such as chemical fingerprints and graph-based neural networks. We highlight also challenges of predicting and optimizing multiple properties during hit-to-lead and lead optimization stages of drug discovery and explore briefly possible multi-objective optimization techniques that can be used to balance diverse properties while optimizing lead candidates. Finally, techniques to provide an understanding of model predictions, especially for critical decision-making in drug discovery are assessed. Overall, this review provides insights into the landscape of ML models for small molecule property predictions in drug discovery. So far, there are multiple diverse approaches, but their performances are often comparable. Neural networks, while more flexible, do not always outperform simpler models. This shows that the availability of high-quality training data remains crucial for training accurate models and there is a need for standardized benchmarks, additional performance metrics, and best practices to enable richer comparisons between the different techniques and models that can shed a better light on the differences between the many techniques.