Related papers: Combining Hammett $\sigma$ constants for $\Delta$-…
Machine learned interaction potentials (MLIPs) have become a critical component of large-scale, high-quality simulations for a range of chemical and biochemical systems. Yet, despite their in-distribution accuracy, molecular dynamics…
We derive analytic expressions for the critical temperatures of the superconducting (SC) and pseudogap (PG) phases of the high-Tc cuprates, which are in excellent agreement with the experimental data for single-layered materials such as…
Computational modelling of metal-electrolyte reactions is central to the understanding and prediction of a wide range of physical phenomena, yet this is often challenging owing to the presence of numerical oscillations that arise due to…
We performed simulations for solid molecular hydrogen at high pressures (250GPa$\leq$P$\leq$500GPa) along two isotherms at T=200 K (phases III and VI) and at T=414 K (phase IV). At T=200K we considered likely candidates for phase III, the…
We present a random forest framework for predicting circumgalactic medium (CGM) physical conditions from quasar absorption line observables, trained on a sample of Voigt profile-fit synthetic absorbers from the Simba cosmological…
The Implicit Hitting Set (HS) approach has shown to be very effective for MaxSAT, Pseudo-boolean optimization and other boolean frameworks. Very recently, it has also shown its potential in the very similar Weighted CSP framework by means…
A promising path to realizing higher superconducting transition temperatures $T_c$ is the strategic engineering of artificial heterostructures. For example, quantum materials could, in principle, be coupled with other materials to produce a…
The Hamiltonian structures of several hybrid kinetic-fluid models are identified explicitly, upon considering collisionless Vlasov dynamics for the hot particles interacting with a bulk fluid. After presenting different pressure-coupling…
We provide analysis of the convergence properties and applicability extensions of flat-histogram algorithms, with a particular focus on the Wang-Landau algorithms (exemplified by converging stochastic approximation Monte Carlo (SAMC)) and…
Atomistic simulations of electrochemical interfaces remain challenging due to the long time scales required to adequately sample the structure of the electric double layer. The emergence of efficient, short-range machine learning…
In mineral processing plants, grinding is a crucial step, accounting for approximately 50 percent of the total mineral processing costs. Semi-autogenous grinding mills are extensively employed in the grinding circuit of mineral processing…
Despite its popularity, several recent works question the effectiveness of MAML when test tasks are different from training tasks, thus suggesting various task-conditioned methodology to improve the initialization. Instead of searching for…
An unsolved challenge in the development of antigen specific immunotherapies is determining the optimal antigens to target. Comprehension of antigen-MHC binding is paramount towards achieving this goal. Here, we present CASTELO, a combined…
Automatic prompt optimization is a promising direction to boost the performance of Large Language Models (LLMs). However, existing methods often suffer from noisy and conflicting update signals. In this research, we propose C-MOP…
Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum…
In the field of vision-language contrastive learning, models such as CLIP capitalize on matched image-caption pairs as positive examples and leverage within-batch non-matching pairs as negatives. This approach has led to remarkable outcomes…
By using the constrained-phase quantum Monte Carlo method, we performed a systematic study of the pairing correlations in the ground state of the doped Kane-Mele-Hubbard model on a honeycomb lattice. We find that pairing correlations with…
Li-based half-Heusler alloys have attracted much attention due to their potential applications in optoelectronics and because they carry the possibility of exhibiting large magnetic moments for spintronic applications. Due to their…
We present preliminary results on the cross sections and Dalitz-plot densities for the process pi- p -> pi0 pi0 n from threshold to p(pi)=750 MeV/c as well as for K- p -> pi0 pi0 Lambda and K- p -> pi0 pi0 Sigma0 at p(K)=520 to 750 MeV/c.…
The $\Delta \text{NO}$ method for static correlation is combined with second-order M{\o}ller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions…