Machine learning models simulate molecular spectra and reactions in solvents.
problem Accurate simulation of molecular spectra and reactions in solvent environments.
method Introduced FieldSchNet, a deep neural network for modeling molecular interactions with external fields.
result Demonstrated significant lowering of Claisen rearrangement reaction activation barrier using FieldSchNet.
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for vibrational anharmonic and dynamical effects -- typically neglected by conventional quan…
Selective prediction framework reduces errors in molecular structure identification from MS/MS.
problem High-stakes applications require reliable molecular structure identification from MS/MS data.
method Selective prediction framework using risk-coverage tradeoff and uncertainty quantification.
result First-order confidence measures and retrieval-level aleatoric uncertainty achieve strong risk-coverage tradeoffs.
MACE architecture outperforms alternatives in various molecular and materials science tasks.
problem Improving machine learning force fields for diverse molecular and materials science applications.
method Evaluation of MACE architecture on various datasets and tasks, demonstrating data efficiency and excellent performance.
result MACE architecture generally outperforms alternatives across a wide range of systems, including amorphous carbon, universal materials modelling, and organic chemistry.
DenSNet learns electron densities for molecular dynamics, enabling accurate spectroscopic predictions.
problem Lack of accurate electronic observables in MLIPs for molecular dynamics.
method DenSNet uses SE(3)-equivariant neural networks to predict electron densities and total energy.
result DenSNet predicts infrared spectra with excellent agreement to experimental data.
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory computations or the limited accuracy of classical empirical force fields. Machine l…
Manifold methods improve amino acid classification in LIBS spectra.
problem Improving classification accuracy of amino acids in LIBS spectra.
method Developed an information theoretic method for measuring LIBS energy spectra, implemented manifold methods for nonlinear dimensionality reduction.
result Nonlinear methods lead to increased classification accuracy in amino acid classification.
New method combines deep learning and quantum mechanics for efficient molecular statistics.
problem Computational expense in extracting statistics from molecular systems.
method Adaptive Markov chain Monte Carlo with Normalizing Flow and MLP for quantum accuracy.
result Rapid convergence to Boltzmann distribution and accurate thermodynamic observables.
MuML models predict molecular dipole moments using atomic partial charges and dipoles.
problem Predicting molecular dipole moments accurately and efficiently.
method Combining atomic partial charges and atomic dipoles within a physically inspired ML model.
result MuML models achieve excellent transferability and accuracy, approaching DFT results at a fraction of the computational cost.
Investigates point spectra of vector fields and their properties.
problem Understanding the point spectra of vector fields.
method Define and study point spectra, prove properties under isometries, and analyze compactly supported fields.
result Point spectra are well-behaved under isometries and trivial for compactly supported fields.
Khovanov spectra are shown to be functorial under certain conditions.
problem Understanding functoriality of Khovanov spectra.
method Proving functoriality up to homotopy and sign for Khovanov spectra.
result Khovanov spectra are functorial under specific conditions.
Model tracks structural changes in Brownian particle configurations on a sphere.
problem Tracking structural changes in Brownian particle configurations on a sphere.
method Introduces Frustrated Distance Matrix (FDM) model for dynamic distance matrices on S^2.
result Preserves static BBS template with dynamics as redistributed spectral mass.
We give a simple sufficient condition for Quinn's "bordism-type spectra" to be weakly equivalent to strictly associative ring spectra. We also show that Poincare bordism and symmetric L-theory are naturally weakly equivalent to monoidal functors. Part of the proof of these statements involves showing that Quinn's funct…
Method calculates spectra of Rarita-Schwinger operator on symmetric spaces.
problem Calculating spectra of the Rarita-Schwinger operator on compact symmetric spaces.
method Using Weitzenböck formulas, Laplace operator, Casimir operator, Freudenthal's formula, and branching rules.
result Obtained spectra on the sphere, complex projective space, and quaternionic projective space.
Proves spectra equivalence for Riemannian manifolds.
problem Equivalence of Almgren-Pitts and phase-transition half-volume spectra.
method Proof of spectra equivalence for Riemannian manifolds.
result Confirms conjecture about spectra equivalence.
We compute the bridge spectra of cables of 2-bridge knots. We also give some results about bridge spectra and distance of Montesinos knots.
Study calculates spectra of minimal hypersurfaces in hyperbolic space.
problem Computing Laplacian spectra of minimal hypersurfaces.
method Analyzes hypersurfaces in hyperbolic space with specific asymptotic data.
result Obtains spectra and extremal properties of the bottom of the spectrum.
Paper resolves decades-old problem about L-spectra.
problem Identifying L-spectra local information with geometric data. method Proved equivalence of L-orientations and characteristic classes. result Levitt-Ranicki's theory equivalent to Brumfiel-Morgan's classes.
Applying machine learning to molecules is challenging because of their natural representation as graphs rather than vectors.Several architectures have been recently proposed for deep learning from molecular graphs, but they suffer from informationbottlenecks because they only pass information from a graph node to its d…
New metrics compare rational spectra using optimal transport.
problem Comparing rational spectra efficiently and accurately.
method Optimal transport and linear-systems theory.
result Established connection to Wasserstein distance.
A new model designs molecular latent vectors for drug discovery.
problem Designing effective molecular descriptors from molecular structures.
method Proposes a denoising diffusion probabilistic model (DDPM) for variational autoencoding molecular graphs.
result Demonstrates superior prediction performance and robustness compared to existing approaches.
In this paper, we numerically investigate the length spectra and the low-lying eigenvalue spectra of the Laplace-Beltrami operator for a large number of small compact(closed) hyperbolic (CH) 3-manifolds. The first non-zero eigenvalues have been successfully computed using the periodic orbit sum method, which are compar…
Tomova, along with results of Bachman and Schleimer, showed that any high distance knot has a stair-step bridge spectrum. In this paper, we compute the bridge spectra and distance of generalized Montesinos knots. In particular, we produce the first example of a class of knots which attain the stair-step bridge spectra …
MoFlow generates chemically valid molecular graphs from latent representations.
problem Generating chemically valid molecular graphs from latent representations is challenging.
method MoFlow uses a flow-based approach with Glow for bond generation and a novel graph conditional flow for atom generation, ensuring chemical validity and efficiency.
result MoFlow achieves state-of-the-art performance in molecular graph generation and optimization.
New ICA method for sources with mixed spectra.
problem Inaccurate separation of sources with temporal autocorrelations and mixed spectra.
method Estimates spectral density functions and line spectra using cubic splines and indicator functions, then maximizes the Whittle likelihood function.
result Outperforms existing ICA methods in simulations and EEG data applications.
Jones-Wenzl projectors lifted to Khovanov spectra, proving knot conjectures.
problem Understanding Jones-Wenzl projectors in Khovanov spectra.
method Constructing and studying lifted projectors via maps and polynomial actions.
result Complete computation of 3-colored Khovanov spectrum of the unknot, proving conjectures.
We introduce a framework, twisted parametrized stable homotopy theory, for describing semi-infinite homotopy types. A twisted parametrized spectrum is a section of a bundle whose fibre is the category of spectra. We define these bundles in terms of modules over a stack of parametrized spectra and in terms of diagrams o…
Functor decomposes Khovanov spectra for non-alternating diagrams.
problem Computing Khovanov spectra for diagrams without alternating pairs.
method Functor from cube to Burnside 2-category, decomposition into simplicial complexes.
result Homotopy type of almost-extreme Khovanov spectra computed.
Study compares GNNs and classical molecular featurisations for molecular property and cliff prediction.
problem Comparing GNNs and classical featurisations for molecular property and cliff prediction.
method Systematic exploration and comparison of PDVs, ECFPs, and GNNs; introduction of substructure pooling.
result Sort & Slice outperforms hash-based folding in ECFP vectorization.
We propose a molecular generative model based on the conditional variational autoencoder for de novo molecular design. It is specialized to control multiple molecular properties simultaneously by imposing them on a latent space. As a proof of concept, we demonstrate that it can be used to generate drug-like molecules w…
Novel RL approach for molecular design using quantum mechanics.
problem Existing RL methods for molecular design are limited in scope and reward function.
method Formulation in Cartesian coordinates, direct use of quantum mechanics for reward function, translation and rotation invariant state-action space.
result Agent efficiently learns to solve molecular design tasks from scratch.
Novel construction of Bauer--Furuta invariant using sheaves of spectra.
problem Constructing the Bauer--Furuta invariant without finite-dimensional approximations.
method Using sheaves of spectra and Borel--Moore homology, avoiding approximations.
result Defines the shriek functors and Thom spectra for index calculations.
Study on sine-cones' spectra and stability under Ricci-de Turck flow.
problem Analyzing stability and rigidity of sine-cones.
method Computed spectra of specific operators on sine-cones.
result Conditions for sine-cones' dynamic stability and rigidity.
Generative models are becoming a tool of choice for exploring the molecular space. These models learn on a large training dataset and produce novel molecular structures with similar properties. Generated structures can be utilized for virtual screening or training semi-supervised predictive models in the downstream tas…
We prove explicit upper and lower bounds for the L1-moment spectra for the Brownian motion exit time from extrinsic metric balls of submanifolds Pm in ambient Riemannian spaces Nn. We assume that P and N both have controlled radial curvatures (mean curvature and sectional curvature, respectively) as view…
New algorithms compute Koopman operators on RKHSs efficiently and accurately.
problem Data-driven spectral analysis of Koopman operators on RKHSs.
method General, provably convergent algorithms for RKHSs.
result Optimal algorithms with error control and spectral measures.
The paper describes correlations of spectra for higher rank Anosov representations.
problem Understanding correlations of spectra for Anosov representations of higher rank groups.
method Relates correlation problem to counting projections in truncated hypertubes.
result Extends previous work on rank one representations to higher rank.
Formulas for spectra of higher spin operators on sphere subbundles.
problem Finding spectra of higher spin operators on specific subbundles of spinor-valued tensors.
method Explicit formulas derived for spectra in both even and odd dimensions.
result Spectra formulas for higher spin operators and their squares.
Study bottom of spectra on orbifolds via coverings.
problem Behavior of bottom of spectra under orbifold coverings.
method Analysis of scalar Schrödinger operators on orbifolds.
result Results apply to geometrically finite and conformally compact orbifolds.
LSS learns molecular trajectories from MD data.
problem Limited integration time steps in MD simulations.
method Three deep learning networks for slow collective variables, dynamics, and configuration reconstruction.
result Generates ultra-long synthetic folding trajectories.
Integrally splits L-spectra of integers into simpler components.
problem Understanding the homotopy type of L-spectra of integers.
method Using Anderson duality and splitting into simpler spectra.
result Splits L-spectra of integers into simpler components.
We view strict ring spectra as generalized rings. The study of their algebraic K-theory is motivated by its applications to the automorphism groups of compact manifolds. Partial calculations of algebraic K-theory for the sphere spectrum are available at regular primes, but we seek more conceptual answers in terms of lo…
AniDS improves molecular force field modeling by learning anisotropic noise.
problem Molecular force field modeling suffers from oversimplified assumptions about atomic motions.
method AniDS introduces anisotropic noise generation for better modeling of directional and structural variability.
result AniDS outperforms existing methods on benchmarks, achieving significant improvements in force prediction accuracy.
BBRT improves molecular properties through iterative translation.
problem Optimizing molecular structures for improved biochemical properties.
method Iterative translation of molecules using a black box approach.
result Improvement in molecular properties with each iteration of the translator.
Wavelet scattering spectra model non-Gaussian time-series, proving scale invariance for self-similar processes.
problem Modeling non-Gaussian time-series with stationary increments.
method Complex wavelet transform for scale variations, joint correlation matrix for scale dependencies, second wavelet transform for diagonalization, maximum entropy models conditioned by scattering spectra coefficients.
result Scattering spectra of self-similar processes are scale invariant, allowing statistical testing and generation of new time-series.
Framework for training-free guidance in discrete diffusion models for molecular generation.
problem No equivalent training-free guidance methods for discrete diffusion models.
method Framework using guidance functions for discrete data.
result Demonstrated utility on molecular graph generation tasks.
Optimizes molecular generation for chemist preferences.
problem Models lack inherent preferences for chemist-desired structures.
method Fine-tuning with Direct Preference Optimization.
result Approach is simple, efficient, and highly effective.
New RL method designs 3D molecules with improved symmetry.
problem Lack of 3D information in molecular design.
method Symmetry-aware actor-critic architecture using spherical harmonics.
result Improves generalization and molecule quality.