相关论文: Transferable SCF-Acceleration through Solver-Align…

Split Federated Learning (SFL) enables collaborative training between resource-constrained edge devices and a compute-rich server. Communication overhead is a central issue in SFL and can be mitigated with auxiliary networks. Yet, the…

Deploying Transformer-based large language models (LLMs) on resource-constrained edge devices for long-sequence tasks remains challenging due to the quadratic time complexity of self-attention and growing Key-Value (KV) cache demands. While…

Reinforcement-Learning-based post-training has recently emerged as a promising paradigm for aligning text-to-image diffusion models with human preferences. In recent studies, increasing the rollout group size yields pronounced performance…

Biophysical modeling, particularly involving partial differential equations (PDEs), offers significant potential for tailoring disease treatment protocols to individual patients. However, the inverse problem-solving aspect of these models…

Sample efficiency is critical in solving real-world reinforcement learning problems, where agent-environment interactions can be costly. Imitation learning from expert advice has proved to be an effective strategy for reducing the number of…

Learning to imitate expert behavior from demonstrations can be challenging, especially in environments with high-dimensional, continuous observations and unknown dynamics. Supervised learning methods based on behavioral cloning (BC) suffer…

We propose and analyze a general goal-oriented adaptive strategy for approximating quantities of interest (QoIs) associated with solutions to linear elliptic partial differential equations with random inputs. The QoIs are represented by…

This paper proposes model-free imitation learning named Entropy-Regularized Imitation Learning (ERIL) that minimizes the reverse Kullback-Leibler (KL) divergence. ERIL combines forward and inverse reinforcement learning (RL) under the…

Class Incremental Learning (CIL) constitutes a pivotal subfield within continual learning, aimed at enabling models to progressively learn new classification tasks while retaining knowledge obtained from prior tasks. Although previous…

In reinforcement learning and imitation learning, an object of central importance is the state distribution induced by the policy. It plays a crucial role in the policy gradient theorem, and references to it--along with the related…

Recent advances have shown that sequential fine-tuning (SeqFT) of pre-trained vision transformers (ViTs), followed by classifier refinement using approximate distributions of class features, can be an effective strategy for…

We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…

The generalized stacking-fault energy (GSFE) is the fundamental but key parameter for the plastic deformation of materials. We perform first-principles calculations by full-potential linearized augmented planewave (FLAPW) method to evaluate…

The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…

Solid-state electrolytes (SSEs) are attractive for next-generation lithium-ion batteries due to improved safety and stability but their low room-temperature ionic conductivity hinders practical application. Experimental synthesis and…

The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used approach for solving the former is the so-called…

Feature Distillation (FD) strategies are proven to be effective in mitigating Catastrophic Forgetting (CF) seen in Class Incremental Learning (CIL). However, current FD approaches enforce strict alignment of feature magnitudes and…

Self-imitation learning is a Reinforcement Learning (RL) method that encourages actions whose returns were higher than expected, which helps in hard exploration and sparse reward problems. It was shown to improve the performance of…

Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…

Generative models for 3D molecular conformations must respect Euclidean symmetries and concentrate probability mass on thermodynamically favorable, mechanically stable structures. However, E(3)-equivariant diffusion models often reproduce…