Yi Jiang, Letian Chen, Runhan Shi +3physics.chem-ph cs.LG
The electronic circular dichroism (ECD) spectrum is a primary experimental probe for assigning the absolute configuration of chiral molecules, yet interpreting a measured spectrum requires time-dependent density functional theory (TDDFT) calculations that can cost hours per molecule and must be repeated for every candidate stereoisomer and conformation. We present PhysECD, a physics-constrained, parity-aware E(3)-equivariant framework that bypasses computationally expensive TDDFT and predicts ECD spectra directly from the 3D structure of an individual conformer. Instead of regressing the spectrum as an opaque sequence, PhysECD predicts the physical quantities that generate it: per-state excitation energies and electric and magnetic transition dipoles. These quantities determine the rotatory strength R -- the dot product of the two dipoles, a pseudoscalar that reverses sign under mirror reflection -- and yield the final spectrum through a differentiable Gaussian-broadening formula derived from the underlying physics. The parity structure of the equivariant features guarantees the correct chiroptical symmetry: reflecting a molecule exactly negates the predicted spectrum. On the CMCDS dataset, PhysECD attains a per-molecule spectral Pearson correlation of 0.642 (mean) / 0.822 (median), substantially exceeding prior learned predictors while remaining physically interpretable. Experiments across multiple backbones further show that the framework is backbone-agnostic, paving the way for real-time assignment of absolute configuration.
This study introduces enhancements to physics-constrained neural networks (PCNNs) that improve the accuracy and stability of hybrid short-term weather forecasting models. Building on the WeatherGFT architecture, three innovations are proposed. First, an upgraded numerical solver, combining a fifth-order weighted essentially non-oscillatory scheme (WENO-5), a beta-plane approximation, and subgrid-scale viscosity, permits a fourfold increase in the integration time step to 1200 s while reducing the daily mean squared error by up to 26%. Second, a unified autoregressive hybrid block replaces the original chain of 24 specialised modules, eliminating overfitting to specific lead times. Third, the physical core is integrated with two state-of-the-art neural backbones, resulting in PI-PredFormer and PI-IAM4VP. Evaluation on the WeatherBench South Pacific subset from 2000 to 2004 shows that these hybrids reduce root mean squared error at 1-12 h lead times by 8-22% compared to purely neural counterparts, while better preserving physical consistency. These results demonstrate that incremental refinement of hybrid components offers a practical route toward more accurate and efficient short-range weather forecasting.
DualTCN is the first deep-learning framework for inverting time-domain marine controlled-source electromagnetic (MCSEM) transient data. Moving away from traditional subsurface discretization, the framework regresses four earth-model parameters -- $σ_1$, $σ_2$, $d_1$, $d_2$ -- and reconstructs conductivity-depth profiles using a differentiable soft-step decoder. The optimized architecture (379K parameters) features a Temporal Convolutional Network (TCN) encoder paired with a late-time branch and an auxiliary seafloor-depth head. This design achieves a 25.3\% loss reduction over baseline models, with high predictive accuracy ($R^2 = 0.898$ for $σ_2$) and an inversion speed of 3.5~ms per sample on an A100 GPU. The framework demonstrates high robustness to noise through curriculum-based amplitude augmentation, maintaining a mean $\bar{R}^2$ of 0.858 at $\pm2\%$ random amplitude error, compared to $0.363$ without augmentation. DualTCN generalizes effectively to three-layer extensions (seawater/resistive layer/basement), accurately resolving basement conductivity ($R^2 \approx 0.88$), though thin-layer resolution remains a physical limitation ($R^2 \approx 0.23$). In comparative benchmarks, DualTCN significantly outperforms traditional local optimization methods like Levenberg-Marquardt and L-BFGS-B, yielding a mean $\bar{R}^2 = 0.877$ versus 0.129-0.439 for multi-start baselines, while operating at up to 21,000$\times$ lower computational cost. Finally, the framework incorporates uncertainty quantification via Monte Carlo (MC) Dropout. While well-calibrated for $σ_1$ (PICP90 = 0.944), inherent signal limitations at short offsets (200m) lead to under-coverage for $d_2$ (PICP90 = 0.572), which can be mitigated through post-hoc temperature scaling or split conformal prediction.
In this paper an attractor FCM is created, tested, and analyzed. This FCM is neither a hebbian based nor agentic, nor a hybrid; it rather is a gradient descent based, physics constrained, Jacobian version of an FCM. Moreover, this model has several quirks; it uses residual memory, back propagation through time, and a fixed point anchor that is recursively implemented to update its weights. The residuals update the recursive part without losing the system memory. The model's anchor enables it to converge in a fixed point for which back propagation through time unrolls it and ensures that the error minimization is for an accurate gradient. Furthermore, a new learning algorithm is utilized. The Newton's method finds the system's fixed point attractor and then gradient descend is adaptively changing the landscape; an adaptive term is used to directly manipulate the weights through the attractor dynamics. As the adaptive term changes, the descent through the landscape is constantly adjusting according to sigmoid saturation, and that prevents premature convergence to a local minimum. Lastly, the updates are filtered by causal mask that informs the network about the physics, respecting the initial expert based opinions, for which model reduces the error to the target in an efficient way.