Supervised transfer learning has received considerable attention due to its potential to boost the predictive power of machine learning in scenarios where data are scarce.

Understanding and predicting polymer solubility in various solvents is critical for applications ranging from recycling to pharmaceutical formulation. This work presents a deep learning framework that predicts polymer solubility, expressed as weight percent (wt%), directly from SMILES representations of both polymers and solvents. A dataset of 8,049 polymer solvent pairs at 25 deg C was constructed from calibrated molecular dynamics simulations (Zhou et al., 2023), and molecular descriptors and fingerprints were combined into a 2,394 feature representation per sample. A fully connected neural network with six hidden layers was trained using the Adam optimizer and evaluated using mean squared error loss, achieving strong agreement between predicted and actual solubility values. Generalizability was demonstrated using experimentally measured data from the Materials Genome Project, where the model maintained high accuracy on 25 unseen polymer solvent combinations. These findings highlight the viability of SMILES based machine learning models for scalable solubility prediction and high-throughput solvent screening, supporting applications in green chemistry, polymer processing, and materials design.

Chemical products such as medicines, plastics, soap, and paint are still often based on fossil raw materials. This is not sustainable, so there is an urgent need for ways to make a'materials transition' to products made from bio-based raw materials. To achieve results more quickly and efficiently, researchers at Radboud University in the Big Chemistry programme are using robots and AI. The material transition from fossil-based to bio-based (where raw materials are based on materials of biological origin) is a major challenge. Raw materials for products must be replaced without changing the quality of those products.

Part qualification is crucial in additive manufacturing (AM) because it ensures that additively manufactured parts can be consistently produced and reliably used in critical applications. Part qualification aims at verifying that an additively manufactured part meets performance requirements; therefore, predicting the complex stress-strain behaviors of additively manufactured parts is critical. We develop a dynamic time warping (DTW)-transfer learning (TL) framework for additive manufacturing part qualification by transferring knowledge of the stress-strain behaviors of additively manufactured low-cost polymers to metals. Specifically, the framework employs DTW to select a polymer dataset as the source domain that is the most relevant to the target metal dataset. Using a long short-term memory (LSTM) model, four source polymers (i.e., Nylon, PLA, CF-ABS, and Resin) and three target metals (i.e., AlSi10Mg, Ti6Al4V, and carbon steel) that are fabricated by different AM techniques are utilized to demonstrate the effectiveness of the DTW-TL framework. Experimental results show that the DTW-TL framework identifies the closest match between polymers and metals to select one single polymer dataset as the source domain. The DTW-TL model achieves the lowest mean absolute percentage error of 12.41% and highest coefficient of determination of 0.96 when three metals are used as the target domain, respectively, outperforming the vanilla LSTM model without TL as well as the TL model pre-trained on four polymer datasets as the source domain.

Machine learning (ML) offers a powerful path toward discovering sustainable polymer materials, but progress has been limited by the lack of large, high-quality, and openly accessible polymer datasets. The Open Polymer Challenge (OPC) addresses this gap by releasing the first community-developed benchmark for polymer informatics, featuring a dataset with 10K polymers and 5 properties: thermal conductivity, radius of gyration, density, fractional free volume, and glass transition temperature. The challenge centers on multi-task polymer property prediction, a core step in virtual screening pipelines for materials discovery. Participants developed models under realistic constraints that include small data, label imbalance, and heterogeneous simulation sources, using techniques such as feature-based augmentation, transfer learning, self-supervised pretraining, and targeted ensemble strategies. The competition also revealed important lessons about data preparation, distribution shifts, and cross-group simulation consistency, informing best practices for future large-scale polymer datasets. The resulting models, analysis, and released data create a new foundation for molecular AI in polymer science and are expected to accelerate the development of sustainable and energy-efficient materials. Along with the competition, we release the test dataset at https://www.kaggle.com/datasets/alexliu99/neurips-open-polymer-prediction-2025-test-data. We also release the data generation pipeline at https://github.com/sobinalosious/ADEPT, which simulates more than 25 properties, including thermal conductivity, radius of gyration, and density.

Supervised machine learning (ML) methods are emerging as valid alternatives to standard mathematical methods for identifying knots in long, collapsed polymers. Here, we introduce a hybrid supervised/unsupervised ML approach for knot classification based on a variational autoencoder enhanced with a knot type classifier (VAEC). The neat organization of knots in its latent representation suggests that the VAEC, only based on an arbitrary labeling of three-dimensional configurations, has grasped complex topological concepts such as chirality, unknotting number, braid index, and the grouping in families such as achiral, torus, and twist knots. The understanding of topological concepts is confirmed by the ability of the VAEC to distinguish the chirality of knots $9_{42}$ and $10_{71}$ not used for its training and with a notoriously undetected chirality to standard tools. The well-organized latent space is also key for generating configurations with the decoder that reliably preserves the topology of the input ones. Our findings demonstrate the ability of a hybrid supervised-generative ML algorithm to capture different topological features of entangled filaments and to exploit this knowledge to faithfully reconstruct or produce new knotted configurations without simulations.

Technology Engineering How does 3D printing work? Rapid prototyping is a relatively simple process that can be scaled up or down. Breakthroughs, discoveries, and DIY tips sent every weekday. Since 3D printers debuted in the 1980s, the devices have been used to build meat, chocolate, human organs, clothing, cars, and houses . It's more mainstream than ever, and you can buy a machine for less than $200.

Inverse molecular design with diffusion models holds great potential for advancements in material and drug discovery.