mixture system
Geometric Mixture Models for Electrolyte Conductivity Prediction
Accurate prediction of ionic conductivity in electrolyte systems is crucial for advancing numerous scientific and technological applications. While significant progress has been made, current research faces two fundamental challenges: (1) the lack of high-quality standardized benchmarks, and (2) inadequate modeling of geometric structure and intermolecular interactions in mixture systems. To address these limitations, we first reorganize and enhance the CALiSol and DiffMix electrolyte datasets by incorporating geometric graph representations of molecules. We then propose GeoMix, a novel geometry-aware framework that preserves Set-SE(3) equivariance--an essential but challenging property for mixture systems. At the heart of GeoMix lies the Geometric Interaction Network (GIN), an equivariant module specifically designed for intermolecular geometric message passing. Comprehensive experiments demonstrate that GeoMix consistently outperforms diverse baselines (including MLPs, GNNs, and geometric GNNs) across both datasets, validating the importance of cross-molecular geometric interactions and equivariant message passing for accurate property prediction. This work not only establishes new benchmarks for electrolyte research but also provides a general geometric learning framework that advances modeling of mixture systems in energy materials, pharmaceutical development, and beyond.
Evaluation of Adaptive Mixtures of Competing Experts
Nowlan, Steven J., Hinton, Geoffrey E.
We compare the performance of the modular architecture, composed of competing expert networks, suggested by Jacobs, Jordan, Nowlan and Hinton (1991) to the performance of a single back-propagation network on a complex, but low-dimensional, vowel recognition task. Simulations reveal that this system is capable of uncovering interesting decompositions in a complex task. The type of decomposition is strongly influenced by the nature of the input to the gating network that decides which expert to use for each case. The modular architecture also exhibits consistently better generalization on many variations of the task.
Evaluation of Adaptive Mixtures of Competing Experts
Nowlan, Steven J., Hinton, Geoffrey E.
We compare the performance of the modular architecture, composed of competing expert networks, suggested by Jacobs, Jordan, Nowlan and Hinton (1991) to the performance of a single back-propagation network on a complex, but low-dimensional, vowel recognition task. Simulations reveal that this system is capable of uncovering interesting decompositions in a complex task. The type of decomposition is strongly influenced by the nature of the input to the gating network that decides which expert to use for each case. The modular architecture also exhibits consistently better generalization on many variations of the task.
Evaluation of Adaptive Mixtures of Competing Experts
Nowlan, Steven J., Hinton, Geoffrey E.
We compare the performance of the modular architecture, composed of competing expert networks, suggested by Jacobs, Jordan, Nowlan and Hinton (1991) to the performance of a single back-propagation network on a complex, but low-dimensional, vowel recognition task. Simulations reveal that this system is capable of uncovering interesting decompositions in a complex task. The type of decomposition is strongly influenced by the nature of the input to the gating network that decides which expert to use for each case. The modular architecture also exhibits consistently better generalization on many variations of the task. 1 Introduction If back-propagation is used to train a single, multilayer network to perform different subtasks on different occasions, there will generally be strong interference effects which lead to slow learning and poor generalization. If we know in advance that a set of training cases may be naturally divideJ into subsets that correspond to distinct subtasks, interference can be reduced by using a system (see Figure 1) composed of several different "expert" networks plus a gating network that decides which of the experts should be used for each training case. Systems of this type have been suggested by a number of authors (Hampshire and Waibel, 1989; Jacobs, Jordan and Barto, 1990; Jacobs et al., 1991) (see also the paper by Jacobs and Jordan in this volume (1991».