Polymer property prediction and inverse generative design targeting desired properties are two crucial tasks in machine learning-assisted polymer design. While the former has received considerable attention, there have been limited methods developed for the latter.
arXiv:2608. 01431v1 Announce Type: cross Abstract: Polymer property prediction and inverse generative design targeting desired properties are two crucial tasks in machine learning-assisted polymer design.
HiPoly is a polymer-native AI framework that uses a three-level hierarchical graph architecture built on the G2RINS representation to process complete polymer descriptions. It encodes stochastic inter-monomer connectivity, composition, and molecular weight directly within its architecture, enabling end-to-end workflows from experimental data to property prediction, generative design, and physics-based validation. The framework achieves state-of-the-art accuracy for thermophysical properties of multi-component polymer systems and demonstrates generative design by discovering sustainable, PFAS-free alternatives with target surface-energy properties.
The article introduces PolyBench26, an open benchmark dataset for polymer property prediction that contains nearly 250,000 datapoints covering eight physical properties from experimental, DFT, and MD sources. It supports four evaluation tasks—property prediction, dataset-size scaling, repeat‑unit complexity, and transfer learning—across homopolymers and various copolymer architectures. The study compares language, graph, and descriptor models, finding graph-based approaches achieve the lowest errors and maintain robustness across training sizes and repeat‑unit complexity.
The paper introduces PolyLatentFlow, a continuous‑time flow‑matching framework for polymer generation, and LlamaUni, a multimodal representation that fuses polymer sequences with 3D structural data. In unconditional generation, the combination yields the highest number of valid, novel candidates while preserving diversity, and in conditional settings it systematically shifts property distributions across a 200 °C target range. Across multi‑property tasks, the representation choice affects validity, training‑set replay, and structural proximity, with PolyLatentFlow + LlamaUni achieving the best balance of high validity, low replay, and high target hit yield.
arXiv:2606. 20753v2 Announce Type: replace-cross Abstract: Polymeric materials underpin modern technologies spanning energy storage, microelectronics, healthcare and sustainable manufacturing.
arXiv:2510. 16023v2 Announce Type: replace Abstract: Linear polymers, macromolecules formed from monomers covalently bonded into continuous chains, underpin countless technologies and are indispensable to modern life.
arXiv:2607. 29256v1 Announce Type: new Abstract: Designing polyimide structures with specific glass transition temperatures (Tg) is highly challenging.
arXiv:2605. 26833v2 Announce Type: replace-cross Abstract: Polymers underpin applications across energy, healthcare, and materials science, yet their vast chemical space makes systematic discovery challenging.
arXiv:2606. 02507v1 Announce Type: cross Abstract: Inverse materials design is shifting materials discovery from forward prediction to targeted proposal of candidates that satisfy objectives under physical constraints.
arXiv:2602. 00424v2 Announce Type: replace Abstract: Continuous-time generative models for crystalline materials enable inverse materials design by learning to predict stable crystal structures, but incorporating explicit target properties into the generative process remains challenging.
The paper presents a closed‑loop molecule generation pipeline that iteratively retrains on new quantum‑chemical simulation data, overcoming limitations of static generative models. This approach produces molecules whose properties extend up to 0.44 standard deviations beyond the training set and improves out‑of‑distribution classification accuracy by 79%. By conditioning on thermodynamic stability during the loop, the method yields a 3.5‑fold increase in the proportion of stable, potentially synthesizable molecules.
arXiv:2606. 17445v1 Announce Type: new Abstract: Inverse design of heterogeneous catalysts remains challenging because catalyst surfaces exhibit substantial structural complexity with coupled surface-adsorbate interactions across a vast chemical space that is difficult to explore efficiently through conventional screening alone.