Equivariant Evidential Deep Learning for Interatomic Potentials

Uncertainty quantification (UQ) is critical for assessing the reliability of machine learning interatomic potentials (MLIPs) in molecular dynamics (MD) simulations, identifying extrapolation regimes and enabling uncertainty-aware workflows such as active learning for training dataset construction. Existing UQ approaches for MLIPs are often limited by high computational cost or suboptimal performance. Evidential deep learning (EDL) provides a theoretically grounded single-model alternative that determines both aleatoric and epistemic uncertainty in a single forward pass. However, extending evidential formulations from scalar targets to vector-valued quantities such as atomic forces introduces substantial challenges, particularly in maintaining statistical self-consistency under rotational transformations. To address this, we propose \textit{Equivariant Evidential Deep Learning for Interatomic Potentials} ($\text{e}^2$IP), a backbone-agnostic framework that models atomic forces and their uncertainty jointly by representing uncertainty as a full $3\times3$ symmetric positive definite covariance tensor that transforms equivariantly under rotations. Experiments on diverse molecular benchmarks show that $\text{e}^2$IP provides a stronger accuracy-efficiency-reliability balance than the non-equivariant evidential baseline and the widely used ensemble method. It also achieves better data efficiency through the fully equivariant architecture while retaining single-model inference efficiency.

Iterative Pretraining Framework for Interatomic Potentials

Machine learning interatomic potentials (MLIPs) enable efficient molecular dynamics (MD) simulations with ab initio accuracy and have been applied across various domains in physical science. However, their performance often relies on large-scale labeled training data. While existing pretraining strategies can improve model performance, they often suffer from a mismatch between the objectives of pretraining and downstream tasks or rely on extensive labeled datasets and increasingly complex architectures to achieve broad generalization. To address these challenges, we propose Iterative Pretraining for Interatomic Potentials (IPIP), a framework designed to iteratively improve the predictive performance of MLIP models. IPIP incorporates a forgetting mechanism to prevent iterative training from converging to suboptimal local minima. Unlike general-purpose foundation models, which frequently underperform on specialized tasks due to a trade-off between generality and system-specific accuracy, IPIP achieves higher accuracy and efficiency using lightweight architectures. Compared to general-purpose force fields, this approach achieves over 80% reduction in prediction error and up to 4x speedup in the challenging Mo-S-O system, enabling fast and accurate simulations.

Policy Learning for Balancing Short-Term and Long-Term Rewards

Empirical researchers and decision-makers spanning various domains frequently seek profound insights into the long-term impacts of interventions. While the significance of long-term outcomes is undeniable, an overemphasis on them may inadvertently overshadow short-term gains. Motivated by this, this paper formalizes a new framework for learning the optimal policy that effectively balances both long-term and short-term rewards, where some long-term outcomes are allowed to be missing. In particular, we first present the identifiability of both rewards under mild assumptions. Next, we deduce the semiparametric efficiency bounds, along with the consistency and asymptotic normality of their estimators. We also reveal that short-term outcomes, if associated, contribute to improving the estimator of the long-term reward. Based on the proposed estimators, we develop a principled policy learning approach and further derive the convergence rates of regret and estimation errors associated with the learned policy. Extensive experiments are conducted to validate the effectiveness of the proposed method, demonstrating its practical applicability.

UniMatch: A Unified User-Item Matching Framework for the Multi-purpose Merchant Marketing

When doing private domain marketing with cloud services, the merchants usually have to purchase different machine learning models for the multiple marketing purposes, leading to a very high cost. We present a unified user-item matching framework to simultaneously conduct item recommendation and user targeting with just one model. We empirically demonstrate that the above concurrent modeling is viable via modeling the user-item interaction matrix with the multinomial distribution, and propose a bidirectional bias-corrected NCE loss for the implementation. The proposed loss function guides the model to learn the user-item joint probability $p(u,i)$ instead of the conditional probability $p(i|u)$ or $p(u|i)$ through correcting both the users and items' biases caused by the in-batch negative sampling. In addition, our framework is model-agnostic enabling a flexible adaptation of different model architectures. Extensive experiments demonstrate that our framework results in significant performance gains in comparison with the state-of-the-art methods, with greatly reduced cost on computing resources and daily maintenance.